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Evacetrapib

C31H36F6N6O2CAS 1186486-62-3638.66 g/mol

Open in Covalent MOL file
NFFFFFFNNNNNOOH
Alkyl halideCarboxylic acidTertiary amine

Properties

Molecular formula
C31H36F6N6O2
Molar mass
638.66 g/mol
Exact mass
638.2804 Da
logP
7.10Crippen estimate
Polar surface area
87.4 Ų
H-bond donors / acceptors
1 / 6
Rotatable bonds
7
Stereocentres
S, r, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
1186486-62-3
SMILES
Cc1cc(C)c2c(c1)[C@@H](N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)CCCN2C[C@H]1CC[C@H](C(=O)O)CC1
InChIKey
IHIUGIVXARLYHP-YBXDKENTSA-N
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

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Names and synonyms

2 names
  • Cyclohexanecarboxylic acid, 4-[[(5S)-5-[[[3,5-bis(trifluoromethyl)phenyl]methyl](2-methyl-2H-tetrazol-5-yl)amino]-2,3,4,5-tetrahydro-7,9-dimethyl-1H-1-benzazepin-1-yl]methyl]-, trans-
  • trans-4-[[(5S)-5-[[[3,5-Bis(trifluoromethyl)phenyl]methyl](2-methyl-2H-tetrazol-5-yl)amino]-2,3,4,5-tetrahydro-7,9-dimethyl-1H-1-benzazepin-1-yl]methyl]cyclohexanecarboxylic acid

Work with Evacetrapib

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

5'-Trifluoromethyl-3,4,5,6-tetrahydro-2H-[1,2']bipyridinyl-4-carboxylic acid406476-31-131 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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