Fosaprepitant
[3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid
Molecular Identity
Fosaprepitant
[3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid
PubChem CID: 135413538
Fosaprepitant is a morpholine derivative that is the (1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl ether of (3-{[(2R,3S)-3-(4-fluorophenyl)-2-hydroxymorpholin-4-yl]methyl}-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)phosphonic acid. It has a role as a prodrug, an antiemetic and a neurokinin-1 receptor antagonist. It is a phosphoramide, a member of triazoles, a member of morpholines, a cyclic acetal and a member of (trifluoromethyl)benzenes. It is a conjugate acid of a fosaprepitant(2-).
2D Structure
Properties
C23H22F7N4O6P
Molecular Formula
614.40
Molecular Weight
g/mol
614.1165
Exact Mass
Da
1
XLogP
Drug-like (Lipinski: < 5)
124
TPSA
Good oral absorption (< 140 A²)
3
H-Bond Donors
15
H-Bond Acceptors
997
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
Fosaprepitant172673-20-0fosaprepitantum6L8OF9XRDCL-758298L-758,298CHEBI:64321DTXSID801021651(3-{[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl}-5-oxo-2,5-dihydro-1H-1,2,4-triazol-1-yl)phosphonic acidL785,298(3-(((2R,3S)-2-((1R)-1-(3,5-BIS(TRIFLUOROMETHYL)PHENYL)ETHOXY)-3-(4-FLUOROPHENYL)MORPHOLIN-4-YL)METHYL)-5-OXO-4,5-DIHYDRO-1H-1,2,4-TRIAZOL-1-YL)PHOSPHONIC ACID(3-(((2R,3S)-2-((1R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholin-4-yl)methyl)-5-oxo-2,5-dihydro-1H-1,2,4-triazol-1-yl)phosphonic acid(3-(((2R,3S)-2-((1R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholin-4-yl)methyl)-5-oxo-2H-1,2,4-triazol-1-yl)phosphonic acid(3-{[(2R,3S)-2-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-3-(4-fluorophenyl)morpholin-4-yl]methyl}-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)phosphonic acid[3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-5-oxo-2H-1,2,4-triazol-1-yl]phosphonic acid
Data from PubChem (NCBI)
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