| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 06:08:11 UTC |
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| Update Date | 2016-11-09 01:15:59 UTC |
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| Accession Number | CHEM019455 |
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| Identification |
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| Common Name | CP-532623 |
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| Class | Small Molecule |
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| Description | |
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| Contaminant Sources | - ToxCast & Tox21 Chemicals
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| Propan-2-yl (2R,4S)-4-(N-{[3,5-bis(trifluoromethyl)phenyl]methyl}acetamido)-2-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-1-carboxylic acid | Generator |
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| Chemical Formula | C27H27F9N2O3 |
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| Average Molecular Mass | 598.510 g/mol |
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| Monoisotopic Mass | 598.188 g/mol |
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| CAS Registry Number | 261947-38-0 |
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| IUPAC Name | propan-2-yl (2R,4S)-4-(N-{[3,5-bis(trifluoromethyl)phenyl]methyl}acetamido)-2-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-1-carboxylate |
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| Traditional Name | isopropyl (2R,4S)-4-(N-{[3,5-bis(trifluoromethyl)phenyl]methyl}acetamido)-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate |
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| SMILES | [H][C@@]1(CC)C[C@]([H])(N(CC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C(C)=O)C2=C(C=CC(=C2)C(F)(F)F)N1C(=O)OC(C)C |
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| InChI Identifier | InChI=1S/C27H27F9N2O3/c1-5-20-12-23(21-11-17(25(28,29)30)6-7-22(21)38(20)24(40)41-14(2)3)37(15(4)39)13-16-8-18(26(31,32)33)10-19(9-16)27(34,35)36/h6-11,14,20,23H,5,12-13H2,1-4H3/t20-,23+/m1/s1 |
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| InChI Key | TUPKOWFPVAXQFP-OFNKIYASSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as hydroquinolines. These are derivatives of quinoline in which in which at least one double bond in the quinoline moiety are reduced by adding two hydrogen atoms. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Quinolines and derivatives |
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| Sub Class | Hydroquinolines |
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| Direct Parent | Hydroquinolines |
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| Alternative Parents | |
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| Substituents | - Trifluoromethylbenzene
- Tetrahydroquinoline
- Monocyclic benzene moiety
- Benzenoid
- Acetamide
- Carbamic acid ester
- Tertiary carboxylic acid amide
- Carboxamide group
- Carbonic acid derivative
- Carboxylic acid derivative
- Azacycle
- Alkyl fluoride
- Organooxygen compound
- Organonitrogen compound
- Organofluoride
- Organohalogen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Carbonyl group
- Organic nitrogen compound
- Alkyl halide
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic compounds |
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| External Descriptors | Not Available |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0bta-0000090000-b67cd99f9628c3ef0dbf | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-1010290000-7b9e18334cf764e7c0ea | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-1030900000-5d7c640a4a8e87887110 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000b-1000090000-d7b01cd150b5142ee065 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4s-6110190000-60fe0f9fa0deaf93ce7f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9041230000-9cda189bcedc46af10bc | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 10145345 |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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