107048 <common-name>Casopitant</common-name> <description>Casopitant is an organic compound with the chemical formula C30H35F7N4O2. Casopitant belongs to the phenylpiperidines, a subclass of piperidines within the organic compounds. With an average molecular weight of 616.62 g/mol, Casopitant is a heavy molecule. This organoheterocyclic compound acts as an antagonist for two recorded protein targets: the Substance-P receptor (TACR1) and Cytochrome P450 3A4 (CYP3A4).</description> <cas>414910-27-3</cas> <pubchem-id>9917021</pubchem-id> <chemical-formula>C30H35F7N4O2</chemical-formula> <weight>616.6</weight> <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">2026-04-05T13:36:16Z</created-at> <updated-at type="dateTime">2026-08-22T10:15:59Z</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>DB06634</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>[H][C@](C)(N(C)C(=O)N1CC[C@@]([H])(C[C@]1([H])C1=CC=C(F)C=C1C)N1CCN(CC1)C(C)=O)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F</moldb-smiles> <moldb-formula>C30H35F7N4O2</moldb-formula> <moldb-inchi>InChI=1S/C30H35F7N4O2/c1-18-13-24(31)5-6-26(18)27-17-25(40-11-9-39(10-12-40)20(3)42)7-8-41(27)28(43)38(4)19(2)21-14-22(29(32,33)34)16-23(15-21)30(35,36)37/h5-6,13-16,19,25,27H,7-12,17H2,1-4H3/t19-,25+,27-/m1/s1</moldb-inchi> <moldb-inchikey>XGGTZCKQRWXCHW-WMTVXVAQSA-N</moldb-inchikey> <moldb-average-mass type="decimal">616.625</moldb-average-mass> <moldb-mono-mass type="decimal">616.2648239</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>4.97</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>CHEM102941</chemdb-id> <dsstox-id>DTXSID40961762</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00072486</susdat-id> <iupac>(2R,4S)-4-(4-acetylpiperazin-1-yl)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide</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>Organoheterocyclic compounds</superklass> <klass>Piperidines</klass> <subklass>Phenylpiperidines</subklass> <paper-count type="integer">161</paper-count> <sync-id>CED0016365</sync-id> <structure-inchikey>XGGTZCKQRWXCHW-WMTVXVAQSA-N</structure-inchikey> 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