ethyl (2R,4S)-4-({[3,5-bis(trifluoromethyl)phenyl]methyl}(methoxycarbonyl)amino)-2-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-1-carboxylate

• ChemBase编号: 129947
• 分子式: C26H25F9N2O4
• 平均质量: 600.4733288
• 单一同位素质量: 600.16706127
• SMILES: FC(F)(F)c1cc(cc(c1)C(F)(F)F)CN(C(=O)OC)[C@@H]1c2c(ccc(c2)C(F)(F)F)N(C(=O)OCC)[C@@H](C1)CC
• Canonical SMILES: CCOC(=O)N1[C@H](CC)C[C@@H](c2c1ccc(c2)C(F)(F)F)N(C(=O)OC)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• 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

名称和登记号

名称

• IUPAC标准名: ethyl (2R,4S)-4-({[3,5-bis(trifluoromethyl)phenyl]methyl}(methoxycarbonyl)amino)-2-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-1-carboxylate
• IUPAC传统名: torcetrapib
• 别名: (2R,4S)-4-[[[3,5-Bis(trifluoromethyl)phenyl]methyl](methoxycarbonyl)amino]-2-ethyl-3,4-dihydro-6-(trifluoromethyl)-1(2H)-quinolinecarboxylic Acid Ethyl Ester; (-)-Torcetrapib; CP 529414; (2R,4S)-4-((3,5-Bis-trifluoromethylbenzyl)methoxycarbonylamino)-2-ethyl-6-trifluoromethyl-3,4-dihydro-2H-quinoline-1-carboxylic acid ethyl ester; CP-529,414; CP-529414; Torcetrapib; Torcetrapib

登记号

• CAS号: 262352-17-0
• MDL号: MFCD09260777
• PubChem SID: 162224233
• PubChem CID: 159325
• CHEBI ID: 49203
• CHEMBL: 479527
• Chemspider ID: 140123
• KEGG ID: D06195
• 维基百科标题: Torcetrapib

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 7.0840216
• LogD (pH = 7.4): 7.0840216
• Log P: 7.0840216
• 摩尔折射率: 128.8897 cm^3
• 极化性: 47.115524 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; DMSO: >5 mg/mL; Methanol
• 外观: Off-White Low Melting Solid; white powder
• 比旋光度: [α]/D >-70°

安全信息

• 保存条件: Refrigerator
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C26H25F9N2O4

详细说明

Sigma Aldrich - PZ0170

Legal Information
Sold for research purposes under agreement from Pfizer Inc.
Biochem/physiol Actions
Torcetrapib is a Cholesteryl ester transfer protein (CETP) inhibitor. CETP normally transfers cholesterol from HDL cholesterol to very low density or low density lipoproteins (VLDL or LDL). Inhibition of this process results in higher HDL levels (the "good" cholesterol-containing particle) and reduces LDL levels (the "bad" cholesterol). Unfortunately clinical trials were stopped because of excessive all cause mortality. Reasons are still being investigated, but may be related to some off target effects such as an increase in aldosterone secretion not found in some other CETP inhibitors.

Toronto Research Chemicals - T546500

Cholesteryl ester transfer protein (CETP) inhibitor. Antilipemic; antiatherosclerotic.

参考文献

• Burnett, J.R., et al.: Curr. Opin. Invest. Drugs, 6, 944 (2005)
• Clark, R.W., et al.: J. Lipid Res., 47, 537 (2005)