| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 06:57:32 UTC |
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| Update Date | 2016-11-09 01:16:10 UTC |
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| Accession Number | CHEM020257 |
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| Identification |
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| Common Name | Aprepitant |
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| Class | Small Molecule |
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| Description | Not Available |
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| Contaminant Sources | - HMDB Contaminants - Urine
- STOFF IDENT Compounds
- ToxCast & Tox21 Chemicals
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | Not Available |
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| Chemical Formula | C23H25F7N4O3 |
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| Average Molecular Mass | 538.467 g/mol |
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| Monoisotopic Mass | 538.181 g/mol |
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| CAS Registry Number | 170729-80-3 |
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| IUPAC Name | 5-{[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorocyclohexyl)morpholin-4-yl]methyl}-3H-1,2,4-triazol-3-one |
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| Traditional Name | 5-{[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorocyclohexyl)morpholin-4-yl]methyl}-1,2,4-triazol-3-one |
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| SMILES | [H][C@](C)(O[C@@]1([H])OCCN(CC2=NC(=O)N=N2)[C@@]1([H])C1([H])CCC([H])(F)CC1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F |
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| InChI Identifier | InChI=1S/C23H25F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h8-10,12-13,17,19-20H,2-7,11H2,1H3/t12-,13?,17?,19+,20-/m1/s1 |
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| InChI Key | RRFQFDMDZFLXRY-GTQYJQEFSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Benzene and substituted derivatives |
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| Sub Class | Trifluoromethylbenzenes |
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| Direct Parent | Trifluoromethylbenzenes |
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| Alternative Parents | |
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| Substituents | - Trifluoromethylbenzene
- Cyclohexyl halide
- Morpholine
- Oxazinane
- Triazolone
- 1,2,4-triazolone
- Azo compound
- Carbonic acid derivative
- Tertiary amine
- Tertiary aliphatic amine
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Acetal
- Hydrocarbon derivative
- Organic oxygen compound
- Organooxygen compound
- Organonitrogen compound
- Organofluoride
- Organohalogen compound
- Alkyl fluoride
- Organic nitrogen compound
- Carbonyl group
- Alkyl halide
- Amine
- Organopnictogen compound
- Organic oxide
- Aromatic heteromonocyclic compound
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| Molecular Framework | Aromatic heteromonocyclic 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 | splash10-000l-0080190000-ae51ee0ebd9221229019 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4l-0190000000-92619a435145ad241183 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03di-1930000000-0adb1ed1be05de7ac5db | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000f-0070930000-eebb8a1ab9883b64554e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-052f-7090220000-3f32f80edf4acbdf7e0d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9120000000-97e6bd661da69efafaf4 | 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 | 60196364 |
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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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