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

• ChemBase ID: 84531
• Molecular Formular: C13H9Cl3N2O
• Molecular Mass: 315.58236
• Monoisotopic Mass: 313.97804596
• SMILES: N(C(=O)c1c(nccc1)Cl)Cc1ccc(cc1Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)CNC(=O)c1cccnc1Cl
• InChI: InChI=1S/C13H9Cl3N2O/c14-9-4-3-8(11(15)6-9)7-18-13(19)10-2-1-5-17-12(10)16/h1-6H,7H2,(H,18,19)
• InChIKey: PLBVQHQQKQWQDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01764534
• PubChem SID: 162071647
• PubChem CID: 2782176

CALCULATED PROPERTIES

• Acid pKa: 12.5310335
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5866728
• LogD (pH = 7.4): 3.586671
• Log P: 3.586674
• Molar Refractivity: 77.9645 cm^3
• Polarizability: 29.473942 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true