Serlopitant
3-[(3aR,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]cyclopent-2-en-1-one
Molecular Identity
Serlopitant
3-[(3aR,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]cyclopent-2-en-1-one
PubChem CID: 23653789
Serlopitant is a member of (trifluoromethyl)benzenes.
2D Structure
Properties
C29H28F7NO2
Molecular Formula
555.50
Molecular Weight
g/mol
555.2008
Exact Mass
Da
6.6
XLogP
Above Lipinski threshold
29.5
TPSA
Good oral absorption (< 140 A²)
0
H-Bond Donors
10
H-Bond Acceptors
888
Complexity
SMILES
Canonical SMILES
SMILES: CC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC2CCC3CN(CC3C2C4=CC=C(C=C4)F)C5=CC(=O)CC5Isomeric SMILES
SMILES: C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O[C@H]2CC[C@@H]3CN(C[C@H]3[C@@H]2C4=CC=C(C=C4)F)C5=CC(=O)CC5Synonyms(20)
Serlopitant860642-69-9VPD-737mk-0594277V92K32B3-[(3aR,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]cyclopent-2-en-1-oneserlopitantum3-((3aR,4R,5S,7aS)-5-((1R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)cyclopent-2-en-1-oneRefChem:1825233-((3aR,4R,5S,7aS)-5-((1R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-(4-fluorophenyl)-octahydro-1H-isoindol-2-yl)cyclopent-2-en-1-oneSerlopitant [USAN]3-((3aR,4R,5S,7aS)-5-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-(4-fluorophenyl)hexahydro-1H-isoindol-2(3H)-yl)cyclopent-2-enoneCHEMBL447955Serlopitant (USAN)3-((3aR,4R,5S,7aS)-5-((1R)-1-(3,5-bis(Trifluoromethyl)phenyl)ethoxy)-4-(4 fluorophenyl)octahydro-2H-isoindol-2-yl)cyclopent-2-en-1-one
Data from PubChem (NCBI)
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Drug Network
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