2-chloro-5-nitro-6-(3-nitrophenyl)-4-(trifluoromethyl)pyridine-3-carboxamide

• ChemBase ID: 96077
• Molecular Formular: C13H6ClF3N4O5
• Molecular Mass: 390.6587496
• Monoisotopic Mass: 389.99788165
• SMILES: n1c(c(c(c(c1c1cccc(c1)[N+](=O)[O-])[N+](=O)[O-])C(F)(F)F)C(=O)N)Cl
• Canonical SMILES: [O-][N+](=O)c1c(nc(c(c1C(F)(F)F)C(=O)N)Cl)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C13H6ClF3N4O5/c14-11-7(12(18)22)8(13(15,16)17)10(21(25)26)9(19-11)5-2-1-3-6(4-5)20(23)24/h1-4H,(H2,18,22)
• InChIKey: NAGHFWZDLMMRAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-nitro-6-(3-nitrophenyl)-4-(trifluoromethyl)pyridine-3-carboxamide
• IUPAC Traditional name: 2-chloro-5-nitro-6-(3-nitrophenyl)-4-(trifluoromethyl)pyridine-3-carboxamide
• Synonyms: 2-chloro-5-nitro-6-(3-nitrophenyl)-4-(trifluoromethyl)nicotinamide

Database IDs

• MDL Number: MFCD00124952
• PubChem SID: 162082726
• PubChem CID: 334854

CALCULATED PROPERTIES

• Acid pKa: 10.905427
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.2213297
• LogD (pH = 7.4): 3.2214491
• Log P: 3.221328
• Molar Refractivity: 84.2329 cm^3
• Polarizability: 30.48644 Å^3
• Polar Surface Area: 147.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true