6-chloro-N-[2-(4-chlorophenyl)-2-oxoethyl]-4-(trifluoromethyl)pyridine-3-carboxamide

• ChemBase ID: 96139
• Molecular Formular: C15H9Cl2F3N2O2
• Molecular Mass: 377.1453696
• Monoisotopic Mass: 375.99931756
• SMILES: n1cc(c(cc1Cl)C(F)(F)F)C(=O)NCC(=O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(=O)CNC(=O)c1cnc(cc1C(F)(F)F)Cl
• InChI: InChI=1S/C15H9Cl2F3N2O2/c16-9-3-1-8(2-4-9)12(23)7-22-14(24)10-6-21-13(17)5-11(10)15(18,19)20/h1-6H,7H2,(H,22,24)
• InChIKey: ZLABMJOGRQHNDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-[2-(4-chlorophenyl)-2-oxoethyl]-4-(trifluoromethyl)pyridine-3-carboxamide
• IUPAC Traditional name: 6-chloro-N-[2-(4-chlorophenyl)-2-oxoethyl]-4-(trifluoromethyl)pyridine-3-carboxamide
• Synonyms: N3-[2-(4-chlorophenyl)-2-oxoethyl]-6-chloro-4-(trifluoromethyl)nicotinamide

Database IDs

• MDL Number: MFCD00831616
• PubChem SID: 162082788
• PubChem CID: 2781023

CALCULATED PROPERTIES

• Acid pKa: 12.942795
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3682268
• LogD (pH = 7.4): 3.368226
• Log P: 3.368227
• Molar Refractivity: 84.4225 cm^3
• Polarizability: 30.787361 Å^3
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true