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Molecule
Evacetrapib
CAS: 1186486-62-3 · C31H36F6N6O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1186486-62-3
- Molecular Formula
- C31H36F6N6O2
- Molecular Mass
- 638.66 g/mol
Identifiers
CAS Registry 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
InChI Key
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
Names and Synonyms
- Evacetrapib Synonym
- 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- Synonym
- 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 Synonym
- Evacetrapib Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 638.66 g/mol | CAS Common Chemistry |
| 638.657 g/mol | RDKit | |
| 639.665 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Evacetrapib | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1CCC(CN2C=3C(=CC(=CC3C(N(C=4N=NN(N4)C)CC=5C=C(C=C(C5)C(F)(F)F)C(F)(F)F)CCC2)C)C)CC1 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=IHIUGIVXARLYHP-YBXDKENTSA-N | CAS Common Chemistry |
| Name | Evacetrapib | CAS Common Chemistry |
| Heavy Atom Count | 45 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 87.38000000000001 Ų | RDKit |
| 87.38 Ų | RDKit | |
| 92.07 Ų | chempirical lib | |
| LogP | 7.103640000000007 | RDKit |
| 7.1036 | RDKit | |
| 7.25 | chempirical lib | |
| Molar Refractivity | 154.61479999999975 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5484 | RDKit |
| 0.55 | chempirical lib | |
| Exact Mass | 638.2803937120001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 638.66 g/mol. Edit any field — others recompute live.
