Rolapitant
(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,9-diazaspiro[4.5]decan-2-one
Molecular Identity
Rolapitant
(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,9-diazaspiro[4.5]decan-2-one
PubChem CID: 10311306
Rolapitant is an azaspiro compound that is 1,7-diazaspiro[4.5]decan-2-one carrying additional phenyl and 1-{[3,5-bis(trifluoromethyl)phenyl]ethoxy}methyl substituents at position 8. Used (in the form of the hydrochloride hydrate) for the prevention of delayed nausea and vomiting associated with initial and repeat courses of emetogenic cancer chemotherapy. It has a role as an antiemetic and a neurokinin-1 receptor antagonist. It is an ether, a member of piperidines, an azaspiro compound, an organofluorine compound and a member of pyrrolidin-2-ones. It is a conjugate base of a rolapitant(1+).
2D Structure
Properties
C25H26F6N2O2
Molecular Formula
500.50
Molecular Weight
g/mol
500.1898
Exact Mass
Da
4.4
XLogP
Drug-like (Lipinski: < 5)
50.4
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
9
H-Bond Acceptors
731
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
Rolapitant552292-08-7NLE429IZUCVaruby(5S,8S)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,9-diazaspiro[4.5]decan-2-oneCHEBI:90908DTXSID90203740(5S,8S)-8-(((1R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-8-phenyl-1,7-diazaspiro(4.5)decan-2-one(5S,8S)-8-({(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}methyl)-8-phenyl-1,7-diazaspiro[4.5]decan-2-one(5S,8S)-8-{[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl}-8-phenyl-1,7-diazaspiro[4.5]decan-2-one1,7-DIAZASPIRO(4.5)DECAN-2-ONE, 8-(((1R)-1-(3,5-BIS(TRIFLUOROMETHYL)PHENYL)ETHOXY)METHYL)-8-PHENYL-, (5S,8S)-rolapitantum(5S,8S)-8-(((1R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-8-phenyl-1,9-diazaspiro(4.5)decan-2-oneRefChem:57237A04AD14
Data from PubChem (NCBI)
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