2-chloro-N-[4-chloro-2-(2-chlorobenzoyl)phenyl]pyridine-3-carboxamide

• ChemBase ID: 79338
• Molecular Formular: C19H11Cl3N2O2
• Molecular Mass: 405.66184
• Monoisotopic Mass: 403.98861064
• SMILES: n1c(c(ccc1)C(=O)Nc1c(cc(cc1)Cl)C(=O)c1ccccc1Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)c1ccccc1Cl)NC(=O)c1cccnc1Cl
• InChI: InChI=1S/C19H11Cl3N2O2/c20-11-7-8-16(24-19(26)13-5-3-9-23-18(13)22)14(10-11)17(25)12-4-1-2-6-15(12)21/h1-10H,(H,24,26)
• InChIKey: VKEWPGHHJZDDJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[4-chloro-2-(2-chlorobenzoyl)phenyl]pyridine-3-carboxamide
• IUPAC Traditional name: 2-chloro-N-[4-chloro-2-(2-chlorobenzoyl)phenyl]pyridine-3-carboxamide
• Synonyms: N3-[4-Chloro-2-(2-chlorobenzoyl)phenyl]-2-chloronicotinamide

Database IDs

• MDL Number: MFCD00112542
• PubChem SID: 162044101
• PubChem CID: 2774983

CALCULATED PROPERTIES

• Acid pKa: 9.306467
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.989057
• LogD (pH = 7.4): 5.9840374
• Log P: 5.9891224
• Molar Refractivity: 105.4858 cm^3
• Polarizability: 39.432613 Å^3
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 125-126°C

Safety Information

• Storage Warning: Harmful