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

• ChemBase编号: 95425
• 分子式: C21H8Cl3F9N4O2
• 平均质量: 625.6584488
• 单一同位素质量: 623.95691254
• SMILES: N(c1c(cc(cc1NC(=O)c1c(cc(cn1)C(F)(F)F)Cl)C(F)(F)F)Cl)C(=O)c1ncc(cc1Cl)C(F)(F)F
• Canonical SMILES: Clc1cc(cc(c1NC(=O)c1ncc(cc1Cl)C(F)(F)F)NC(=O)c1ncc(cc1Cl)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C21H8Cl3F9N4O2/c22-10-1-7(19(25,26)27)4-13(36-17(38)15-11(23)2-8(5-34-15)20(28,29)30)14(10)37-18(39)16-12(24)3-9(6-35-16)21(31,32)33/h1-6H,(H,36,38)(H,37,39)
• InChIKey: BNIZTHYMZJNBCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-{3-chloro-2-[3-chloro-5-(trifluoromethyl)pyridine-2-amido]-5-(trifluoromethyl)phenyl}-5-(trifluoromethyl)pyridine-2-carboxamide
• IUPAC传统名: 3-chloro-N-{3-chloro-2-[3-chloro-5-(trifluoromethyl)pyridine-2-amido]-5-(trifluoromethyl)phenyl}-5-(trifluoromethyl)pyridine-2-carboxamide
• 别名: N2-[2-chloro-6-({[3-chloro-5-(trifluoromethyl)-2-pyridyl]carbonyl}amino)-4-(trifluoromethyl)phenyl]-3-chloro-5-(trifluoromethyl)pyridine-2-carboxamide

登记号

• MDL号: MFCD00208736
• PubChem SID: 162082074
• PubChem CID: 2779745

理论计算性质

• Acid pKa: 7.861042
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 6.9372563
• LogD (pH = 7.4): 6.811384
• Log P: 6.9390507
• 摩尔折射率: 124.4027 cm^3
• 极化性: 43.97219 Å^3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false