Evacetrapib
4-[[(5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl]cyclohexane-1-carboxylic acid
Molecular Identity
Evacetrapib
4-[[(5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl]cyclohexane-1-carboxylic acid
PubChem CID: 49836058
Evacetrapib is a benzazepine.
2D Structure
Properties
C31H36F6N6O2
Molecular Formula
638.60
Molecular Weight
g/mol
638.2804
Exact Mass
Da
7.7
XLogP
Above Lipinski threshold
87.4
TPSA
Good oral absorption (< 140 A²)
1
H-Bond Donors
13
H-Bond Acceptors
973
Complexity
SMILES
Canonical SMILES
SMILES: CC1=CC(=C2C(=C1)C(CCCN2CC3CCC(CC3)C(=O)O)N(CC4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F)C5=NN(N=N5)C)CIsomeric SMILES
SMILES: CC1=CC(=C2C(=C1)[C@H](CCCN2CC3CCC(CC3)C(=O)O)N(CC4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F)C5=NN(N=N5)C)CSynonyms(20)
Evacetrapib1186486-62-3LY2484595Evacetrapib (LY2484595)LY-2484595Evacetrapib [USAN]MFCD23105886LY 2484595C31H36F6N6O251XWV9K850Evacetrapib (USAN)Q553129(1S,4r)-4-(((S)-5-((3,5-bis(trifluoromethyl)benzyl)(2-methyl-2H-tetrazol-5-yl)amino)-7,9-dimethyl-2,3,4,5-tetrahydro-1H-benzo[b]azepin-1-yl)methyl)cyclohexanecarboxylic acid4-[[(5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]-7,9-dimethyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl]methyl]cyclohexane-1-carboxylic acidTrans-4-(((5S)-5-(((3,5-bis(trifluoromethyl)phenyl)methyl)(2-methyl-2H-tetrazol-5- yl)amino)-7,9-dimethyl-2,3,4,5-tetrahydro-1H-benzazepin-1-yl)methyl) cyclohexanecarboxylic acid
Data from PubChem (NCBI)
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