2-chloro-N-[(3,4-dichlorophenyl)methyl]pyridine-3-carboxamide

• ChemBase ID: 84532
• Molecular Formular: C13H9Cl3N2O
• Molecular Mass: 315.58236
• Monoisotopic Mass: 313.97804596
• SMILES: N(C(=O)c1cccnc1Cl)Cc1ccc(c(c1)Cl)Cl
• Canonical SMILES: Clc1cc(CNC(=O)c2cccnc2Cl)ccc1Cl
• InChI: InChI=1S/C13H9Cl3N2O/c14-10-4-3-8(6-11(10)15)7-18-13(19)9-2-1-5-17-12(9)16/h1-6H,7H2,(H,18,19)
• InChIKey: PCIMBMBKVBSANF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[(3,4-dichlorophenyl)methyl]pyridine-3-carboxamide
• IUPAC Traditional name: 2-chloro-N-[(3,4-dichlorophenyl)methyl]pyridine-3-carboxamide
• Synonyms: N3-(3,4-dichlorobenzyl)-2-chloronicotinamide

Database IDs

• MDL Number: MFCD00831625
• PubChem SID: 162071648
• PubChem CID: 2782177

CALCULATED PROPERTIES

• Acid pKa: 12.571281
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5866728
• LogD (pH = 7.4): 3.5866714
• Log P: 3.586674
• Molar Refractivity: 77.9645 cm^3
• Polarizability: 29.497349 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true