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

• ChemBase ID: 95424
• Molecular Formular: C20H8Cl3F7N4O2
• Molecular Mass: 575.6509424
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-{4-chloro-2-[3-chloro-5-(trifluoromethyl)pyridine-2-amido]-5-fluorophenyl}-5-(trifluoromethyl)pyridine-2-carboxamide
• IUPAC Traditional name: 3-chloro-N-{4-chloro-2-[3-chloro-5-(trifluoromethyl)pyridine-2-amido]-5-fluorophenyl}-5-(trifluoromethyl)pyridine-2-carboxamide
• Synonyms: N2-[4-chloro-2-({[3-chloro-5-(trifluoromethyl)-2-pyridyl]carbonyl}amino)-5-fluorophenyl]-3-chloro-5-(trifluoromethyl)pyridine-2-carboxamide

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: 8.158474
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 6.2029986
• LogD (pH = 7.4): 6.1358657
• Log P: 6.203904
• Molar Refractivity: 118.6454 cm^3
• Polarizability: 42.27213 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false