139207 <common-name>-CHFВ 6333.00</common-name> <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.</description> <cas>1613621-54-7</cas> <pubchem-id nil="true"/> <chemical-formula>C28H31F3N6O6S</chemical-formula> <weight nil="true"/> <appearance nil="true"/> <melting-point nil="true"/> <boiling-point nil="true"/> <density nil="true"/> <solubility nil="true"/> <specific-gravity nil="true"/> <flash-point nil="true"/> <vapour-pressure nil="true"/> <route-of-exposure nil="true"/> <target nil="true"/> <mechanism-of-toxicity nil="true"/> <metabolism nil="true"/> <toxicity nil="true"/> <lethaldose nil="true"/> <carcinogenicity nil="true"/> <use-source nil="true"/> <min-risk-level nil="true"/> <health-effects nil="true"/> <symptoms nil="true"/> <treatment nil="true"/> <created-at type="dateTime">2026-04-14T21:44:00Z</created-at> <updated-at type="dateTime">2026-05-14T20:05:02Z</updated-at> <interacting-proteins nil="true"/> <wikipedia nil="true"/> <uniprot-id nil="true"/> <kegg-compound-id nil="true"/> <omim-id nil="true"/> <chebi-id nil="true"/> <biocyc-id nil="true"/> <ctd-id nil="true"/> <stitch-id nil="true"/> <drugbank-id>DB17815</drugbank-id> <pdb-id nil="true"/> <actor-id nil="true"/> <organism nil="true"/> <export type="boolean">true</export> <metabolizing-proteins nil="true"/> <transporting-proteins nil="true"/> <moldb-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</moldb-smiles> <moldb-formula>C28H31F3N6O6S</moldb-formula> <moldb-inchi>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</moldb-inchi> <moldb-inchikey>PTLGCXRUDBXISG-GNAFDRTKSA-N</moldb-inchikey> <moldb-average-mass type="decimal">636.65</moldb-average-mass> <moldb-mono-mass type="decimal">636.197788405</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>0.34</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id nil="true"/> <structure-image-file-name nil="true"/> <structure-image-content-type nil="true"/> <structure-image-file-size type="integer" nil="true"/> <structure-image-updated-at type="dateTime" nil="true"/> <biodb-id nil="true"/> <synthesis-reference nil="true"/> <structure-image-caption nil="true"/> <chemdb-id>CHEM135100</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id nil="true"/> <iupac>(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</iupac> <moldb-polar-surface-area nil="true"/> <moldb-refractivity nil="true"/> <moldb-polarizability nil="true"/> <moldb-rotatable-bond-count nil="true"/> <moldb-acceptor-count nil="true"/> <moldb-donor-count nil="true"/> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic nil="true"/> <moldb-physiological-charge nil="true"/> <moldb-number-of-rings nil="true"/> <moldb-alogps-logp nil="true"/> <moldb-alogps-logs nil="true"/> <moldb-alogps-solubility nil="true"/> <kingdom>Organic compounds</kingdom> <superklass>Benzenoids</superklass> <klass>Benzene and substituted derivatives</klass> <subklass>Trifluoromethylbenzenes</subklass> <paper-count type="integer">0</paper-count> <sync-id>CED0165527</sync-id> <structure-inchikey>PTLGCXRUDBXISG-GNAFDRTKSA-N</structure-inchikey> 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