CHEBI:135967 - casopitant

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name casopitant
ChEBI ID CHEBI:135967
Stars This entity has been manually annotated by a third party.
Supplier Information
Download Molfile XML SDF
Formula C30H35F7N4O2
Net Charge 0
Average Mass 616.614
Monoisotopic Mass 616.26482
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
InChIKey XGGTZCKQRWXCHW-WMTVXVAQSA-N
SMILES C1CN(CCN1[C@@H]2C[C@@H](N(CC2)C(N([C@@H](C=3C=C(C=C(C3)C(F)(F)F)C(F)(F)F)C)C)=O)C4=C(C=C(C=C4)F)C)C(C)=O
ChEBI Ontology
Outgoing casopitant (CHEBI:135967) is a piperidines (CHEBI:26151)
Synonyms Sources
casopitant mesilate DrugCentral
casopitant mesylate DrugCentral
GW-679769 DrugCentral
GW679769 DrugCentral
zunrisa DrugCentral
Manual Xref Database
4401 DrugCentral
View more database links
Registry Number Type Source
414910-27-3 CAS Registry Number DrugCentral
Last Modified
23 February 2017