-CHFВ 6333.00 (CHEM135100)
| Record Information | |||||||||
|---|---|---|---|---|---|---|---|---|---|
| Version | 1.0 | ||||||||
| Creation Date | 2026-04-14 21:44:00 UTC | ||||||||
| Update Date | 2026-05-14 20:05:02 UTC | ||||||||
| Accession Number | CHEM135100 | ||||||||
| Identification | |||||||||
| Common Name | -CHFВ 6333.00 | ||||||||
| Class | Small Molecule | ||||||||
| Description | -CHFВ 6333.00 belongs to the trifluoromethylbenzenes, a subclass of benzene and substituted derivatives within the organic compounds. It is categorized under the superclass of benzenoids and has the chemical formula C28H31F3N6O6S. With an average molecular weight of 636.65 g/mol, -CHFВ 6333.00 is a heavy molecule. | ||||||||
| Contaminant Sources | Not Available | ||||||||
| Contaminant Type | Not Available | ||||||||
| Chemical Structure |  | ||||||||
| Synonyms | Not Available | ||||||||
| Chemical Formula | C28H31F3N6O6S | ||||||||
| Average Molecular Mass | 636.650 g/mol | ||||||||
| Monoisotopic Mass | 636.198 g/mol | ||||||||
| CAS Registry Number | 1613621-54-7 | ||||||||
| IUPAC Name | (2-{5-cyano-2-[(5R)-6-(methoxycarbonyl)-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2H,3H,5H,8H-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl]phenyl}ethyl)trimethylazanium methanesulfonate | ||||||||
| Traditional Name | Not Available | ||||||||
| SMILES | CS([O-])(=O)=O.COC(=O)C1=C(C)N(C2=NNC(=O)N2[C@@H]1C1=CC=C(C=C1CC[N+](C)(C)C)C#N)C1=CC=CC(=C1)C(F)(F)F | ||||||||
| InChI Identifier | InChI=1S/C27H27F3N6O3.CH4O3S/c1-16-22(24(37)39-5)23(21-10-9-17(15-31)13-18(21)11-12-36(2,3)4)35-25(32-33-26(35)38)34(16)20-8-6-7-19(14-20)27(28,29)30;1-5(2,3)4/h6-10,13-14,23H,11-12H2,1-5H3;1H3,(H,2,3,4)/t23-;/m0./s1 | ||||||||
| InChI Key | PTLGCXRUDBXISG-GNAFDRTKSA-N | ||||||||
| Chemical Taxonomy | |||||||||
| Classification | Not classified | ||||||||
| Biological Properties | |||||||||
| Status | Detected and Not Quantified | ||||||||
| Origin | Not Available | ||||||||
| Cellular Locations | Not Available | ||||||||
| Biofluid Locations | Not Available | ||||||||
| Tissue Locations | Not Available | ||||||||
| Pathways | Not Available | ||||||||
| Applications | Not Available | ||||||||
| Biological Roles | Not Available | ||||||||
| Chemical Roles | Not Available | ||||||||
| Physical Properties | |||||||||
| State | Not Available | ||||||||
| Appearance | Not Available | ||||||||
| Experimental Properties |
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| Predicted Properties | Not Available | ||||||||
| Spectra | |||||||||
| Spectra |
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| Toxicity Profile | |||||||||
| Route of Exposure | Not Available | ||||||||
| Mechanism of Toxicity | Not Available | ||||||||
| Metabolism | Not Available | ||||||||
| Toxicity Values | Not Available | ||||||||
| Lethal Dose | Not Available | ||||||||
| Carcinogenicity (IARC Classification) | Not Available | ||||||||
| Uses/Sources | Not Available | ||||||||
| Minimum Risk Level | Not Available | ||||||||
| Health Effects | Not Available | ||||||||
| Symptoms | Not Available | ||||||||
| Treatment | Not Available | ||||||||
| Concentrations | |||||||||
| Not Available | |||||||||
| External Links | |||||||||
| Identifiers | Not Available | ||||||||
| References | |||||||||
| Synthesis Reference | Not Available | ||||||||
| MSDS | Not Available | ||||||||
| General References | Not Available | ||||||||
