3-chloro-N-{4-chloro-2-[3-chloro-5-(trifluoromethyl)pyridine-2-amido]-5-fluorophenyl}-5-(trifluoromethyl)pyridine-2-carboxamide

• ChemBase编号: 95424
• 分子式: C20H8Cl3F7N4O2
• 平均质量: 575.6509424
• 单一同位素质量: 573.9601061
• SMILES: n1c(c(cc(c1)C(F)(F)F)Cl)C(=O)Nc1cc(c(cc1NC(=O)c1c(cc(cn1)C(F)(F)F)Cl)Cl)F
• Canonical SMILES: Fc1cc(NC(=O)c2ncc(cc2Cl)C(F)(F)F)c(cc1Cl)NC(=O)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C20H8Cl3F7N4O2/c21-9-3-13(33-17(35)15-10(22)1-7(5-31-15)19(25,26)27)14(4-12(9)24)34-18(36)16-11(23)2-8(6-32-16)20(28,29)30/h1-6H,(H,33,35)(H,34,36)
• InChIKey: GKJIQHJIEYZQOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-{4-chloro-2-[3-chloro-5-(trifluoromethyl)pyridine-2-amido]-5-fluorophenyl}-5-(trifluoromethyl)pyridine-2-carboxamide
• IUPAC传统名: 3-chloro-N-{4-chloro-2-[3-chloro-5-(trifluoromethyl)pyridine-2-amido]-5-fluorophenyl}-5-(trifluoromethyl)pyridine-2-carboxamide
• 别名: N2-[4-chloro-2-({[3-chloro-5-(trifluoromethyl)-2-pyridyl]carbonyl}amino)-5-fluorophenyl]-3-chloro-5-(trifluoromethyl)pyridine-2-carboxamide

登记号

• MDL号: MFCD00208734
• PubChem SID: 162082073
• PubChem CID: 2779744

理论计算性质

• Acid pKa: 8.158474
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 6.2029986
• LogD (pH = 7.4): 6.1358657
• Log P: 6.203904
• 摩尔折射率: 118.6454 cm^3
• 极化性: 42.27213 Å^3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false