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Evacetrapib (LY2484595) 10mg

CAT: 0628-A11397-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0628-A11397-10Size:10 mg
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CAS Number
1186486-62-3

Chemical Information

Evacetrapib

Evacetrapib is a benzazepine.

CAS Number1186486-62-3
PubChem CID49836058
IUPAC Name4-[[(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 FormulaC31H36F6N6O2
Molecular Weight638.6
XLogP7.7
Topological Polar Surface Area87.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count13
Rotatable Bond Count7
Heavy Atom Count45
Formal Charge0
Complexity973
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)C
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-UXNJHFGPSA-N
Chemical Structure
2D Structure
2D structure of Evacetrapib
CAS: 1186486-62-3
CID: 49836058
Formula: C31H36F6N6O2
MW: 638.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight638.6
XLogP37.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count13
Rotatable Bond Count7
Exact Mass638.28039338
Monoisotopic Mass638.28039338
Topological Polar Surface Area87.4 Ų
Heavy Atom Count45
Formal Charge0
Complexity973
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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