CHEBI:230796 - orvepitant

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name orvepitant
ChEBI ID CHEBI:230796
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C31H35F7N4O2
Net Charge 0
Average Mass 628.636
Monoisotopic Mass 628.26482
InChI InChI=1S/C31H35F7N4O2/c1-18-12-23(32)4-6-26(18)27-16-24(40-10-11-41-25(17-40)5-7-28(41)43)8-9-42(27)29(44)39(3)19(2)20-13-21(30(33,34)35)15-22(14-20)31(36,37)38/h4,6,12-15,19,24-25,27H,5,7-11,16-17H2,1-3H3/t19-,24+,25+,27-/m1/s1
InChIKey XWNBGDJPEXZSQM-VZOBGQTKSA-N
SMILES FC1=CC(=C([C@@H]2N(CC[C@H](N3C[C@H]4N(CC3)C(=O)CC4)C2)C(=O)N([C@@H](C5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F)C)C)C=C1)C
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in feces (BTO:0000440). See: MetaboLights Study
ChEBI Ontology
Outgoing orvepitant (CHEBI:230796) is a organic molecular entity (CHEBI:50860)
IUPAC Name
(2R,4S)-4-[(8aS)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-N-[(1R)-1-[3,5-bis(triluoromethyl)phenyl]ethyl]-2-(4-luoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
Manual Xrefs Databases
8027888 ChemSpider
D09650 KEGG DRUG
DB12427 KEGG DRUG
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