Rocacetrapib
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
Molecular Identity
Rocacetrapib
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
PubChem CID: 70674853
2D Structure
Properties
C31H34F7NO3
Molecular Formula
601.60
Molecular Weight
g/mol
601.2427
Exact Mass
Da
8.2
XLogP
Above Lipinski threshold
38.8
TPSA
Good oral absorption (< 140 A²)
0
H-Bond Donors
10
H-Bond Acceptors
985
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
RocacetrapibCKD-5191402796-27-3K9SP3L3YQP(4S,5R)-5-(3,5-Bis(trifluoromethyl)phenyl)-3-((2-(4-fluoro-2-methoxy-5-(1-methylethyl)phenyl)-5,5-dimethyl-1-cyclohexen-1-yl)methyl)-4-methyl-2-oxazolidinone2-Oxazolidinone, 5-(3,5-bis(trifluoromethyl)phenyl)-3-((2-(4-fluoro-2-methoxy-5-(1-methylethyl)phenyl)-5,5-dimethyl-1-cyclohexen-1-yl)methyl)-4-methyl-, (4S,5R)-rocacetrapibumRefChem:179746(4S,5R)-5-(3,5-bis(trifluoromethyl)phenyl)-3-((2-(4-fluoro-2-methoxy-5-(propan-2-yl)phenyl)-5,5-dimethylcyclohex-1-en-1-yl)methyl)-4-methyl-1,3-oxazolidin-2-oneRocacetrapib [INN]UNII-K9SP3L3YQP(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-oneorb1707441CHEMBL4297601SCHEMBL13278711
Data from PubChem (NCBI)
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