(1r,4r)-4-{[(5S)-5-({[3,5-bis(trifluoromethyl)phenyl]methyl}(2-methyl-2H-1,2,3,4-tetrazol-5-yl)amino)-7,9-dimethyl-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl]methyl}cyclohexane-1-carboxylic acid

• ChemBase ID: 127374
• Molecular Formular: C31H36F6N6O2
• Molecular Mass: 638.6469592
• Monoisotopic Mass: 638.28039374
• SMILES: O=C([C@H]1CC[C@H](CN2CCC[C@H](N(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3nn(C)nn3)c3cc(C)cc(C)c23)CC1)O
• Canonical SMILES: OC(=O)[C@@H]1CC[C@H](CC1)CN1CCC[C@@H](c2c1c(C)cc(c2)C)N(c1nnn(n1)C)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C31H36F6N6O2/c1-18-11-19(2)27-25(12-18)26(5-4-10-42(27)16-20-6-8-22(9-7-20)28(44)45)43(29-38-40-41(3)39-29)17-21-13-23(30(32,33)34)15-24(14-21)31(35,36)37/h11-15,20,22,26H,4-10,16-17H2,1-3H3,(H,44,45)/t20-,22-,26-/m0/s1
• InChIKey: IHIUGIVXARLYHP-YBXDKENTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-{[(5S)-5-({[3,5-bis(trifluoromethyl)phenyl]methyl}(2-methyl-2H-1,2,3,4-tetrazol-5-yl)amino)-7,9-dimethyl-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl]methyl}cyclohexane-1-carboxylic acid
• IUPAC Traditional name: evacetrapib
• Synonyms: LY2484595; Evacetrapib

Database IDs

• CAS Number: 1186486-62-3
• PubChem SID: 162221695
• PubChem CID: 49836058
• CHEMBL: 2017179
• Chemspider ID: 26286916
• KEGG ID: D10121
• Wikipedia Title: Evacetrapib

CALCULATED PROPERTIES

• Acid pKa: 4.340582
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 7.0179505
• LogD (pH = 7.4): 5.9208593
• Log P: 7.0257463
• Molar Refractivity: 172.4794 cm^3
• Polarizability: 57.416218 Å^3
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false