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Torcetrapib
CAS: 262352-17-0 | C26H25F9N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
262352-17-0
Molecular Formula:
C26H25F9N2O4
Molecular Mass:
600.48 g/mol
Names and Synonyms:
Torcetrapib
1(2H)-Quinolinecarboxylic acid, 4-[[[3,5-bis(trifluoromethyl)phenyl]methyl](methoxycarbonyl)amino]-2-ethyl-3,4-dihydro-6-(trifluoromethyl)-, ethyl ester, (2R,4S)-
CP 529414
Torcetrapib
(2R,4S)-4-[(3,5-Bis-trifluoromethylbenzyl)methoxycarbonylamino]-2-ethyl-6-trifluoromethyl-3,4-dihydro-2H-quinoline-1-carboxylic acid ethyl ester
(2R,4S)-4-[[3,5-Bis(trifluoromethyl)benzyl]methoxycarbonylamino]-2-ethyl-6-trifluoromethyl-3,4-dihydro-2H-quinoline-1-carboxylic acid ethyl ester
(-)-Torcetrapib
Identifiers:
SMILES:
CCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)C[C@H]1CC
InChI:
InChI=1S/C26H25F9N2O4/c1-4-18-12-21(19-11-15(24(27,28)29)6-7-20(19)37(18)23(39)41-5-2)36(22(38)40-3)13-14-8-16(25(30,31)32)10-17(9-14)26(33,34)35/h6-11,18,21H,4-5,12-13H2,1-3H3/t18-,21+/m1/s1
Key Properties
Melting Point
54-58 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 600.48 g/mol | CAS Common Chemistry |
| 600.478 g/mol | RDKit | |
| 600.16706126 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Torcetrapib | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)N(CC=1C=C(C=C(C1)C(F)(F)F)C(F)(F)F)C2C3=CC(=CC=C3N(C(=O)OCC)C(CC)C2)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C26H25F9N2O4/c1-4-18-12-21(19-11-15(24(27,28)29)6-7-20(19)37(18)23(39)41-5-2)36(22(38)40-3)13-14-8-16(25(30,31)32)10-17(9-14)26(33,34)35/h6-11,18,21H,4-5,12-13H2,1-3H3/t18-,21+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CMSGWTNRGKRWGS-NQIIRXRSSA-N | CAS Common Chemistry |
| Melting Point | 54-58 °C | CAS Common Chemistry |
| Name | Torcetrapib | CAS Common Chemistry |
| Heavy Atom Count | 41 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 59.08 Ų | RDKit |
| LogP | 8.197900000000006 | RDKit |
| Molar Refractivity | 126.77600000000002 | RDKit |
