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Torcetrapib

CAT: 0804-HY-12089-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-12089-02Size:5 mg
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Description
Torcetrapib (CP-529414) is a selective, potent cholesteryl ester transfer protein (CETP) inhibitor. A typical inhibition curve for whole human plasma, having a CETP concentration of 37 nM[1].
CAS Number
262352-17-0
Product Name Alternative
CP-529414
UNSPSC
12352005
Hazard Statement
H302
Target
CETP
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Field of Research
Endocrinology
Assay Protocol
https://www.medchemexpress.com/Torcetrapib.html
Purity
99.88
Solubility
DMSO : ≥ 100 mg/mL
Smiles
O=C(N1[C@H](CC)C[C@H](N(CC2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)C(OC)=O)C3=C1C=CC(C(F)(F)F)=C3)OCC
Molecular Formula
C26H25F9N2O4
Molecular Weight
600.47
Precautions
H302
References & Citations
CETP
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Reference compound1
Clinical Information
Phase 3

Chemical Information

Torcetrapib

Torcetrapib is a carbamate ester, a member of quinolines and a member of (trifluoromethyl)benzenes. It has a role as an anticholesteremic drug and a CETP inhibitor.

CAS Number262352-17-0
PubChem CID159325
IUPAC Nameethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
Molecular FormulaC26H25F9N2O4
Molecular Weight600.5
XLogP7
Topological Polar Surface Area59.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count13
Rotatable Bond Count7
Heavy Atom Count41
Formal Charge0
Complexity889
SMILES
CC[C@@H]1C[C@@H](C2=C(N1C(=O)OCC)C=CC(=C2)C(F)(F)F)N(CC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C(=O)OC
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
InChIKey
CMSGWTNRGKRWGS-NQIIRXRSSA-N
Chemical Structure
2D Structure
2D structure of Torcetrapib
CAS: 262352-17-0
CID: 159325
Formula: C26H25F9N2O4
MW: 600.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight600.5
XLogP37
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count13
Rotatable Bond Count7
Exact Mass600.16706074
Monoisotopic Mass600.16706074
Topological Polar Surface Area59.1 Ų
Heavy Atom Count41
Formal Charge0
Complexity889
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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