6-chloro-N'-[6-chloro-4-(trifluoromethyl)pyridine-3-carbonyl]-4-(trifluoromethyl)pyridine-3-carbohydrazide

• ChemBase ID: 96158
• Molecular Formular: C14H6Cl2F6N4O2
• Molecular Mass: 447.1194592
• Monoisotopic Mass: 445.97720013
• SMILES: n1c(cc(c(c1)C(=O)NNC(=O)c1cnc(cc1C(F)(F)F)Cl)C(F)(F)F)Cl
• Canonical SMILES: O=C(c1cnc(cc1C(F)(F)F)Cl)NNC(=O)c1cnc(cc1C(F)(F)F)Cl
• InChI: InChI=1S/C14H6Cl2F6N4O2/c15-9-1-7(13(17,18)19)5(3-23-9)11(27)25-26-12(28)6-4-24-10(16)2-8(6)14(20,21)22/h1-4H,(H,25,27)(H,26,28)
• InChIKey: FBYCFPBBPUQUHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N'-[6-chloro-4-(trifluoromethyl)pyridine-3-carbonyl]-4-(trifluoromethyl)pyridine-3-carbohydrazide
• IUPAC Traditional name: 6-chloro-N'-[6-chloro-4-(trifluoromethyl)pyridine-3-carbonyl]-4-(trifluoromethyl)pyridine-3-carbohydrazide
• Synonyms: N'3-{[6-chloro-4-(trifluoromethyl)-3-pyridyl]carbonyl}-6-chloro-4-(trifluoromethyl)pyridine-3-carbohydrazide

Database IDs

• MDL Number: MFCD00111832
• PubChem SID: 162082807
• PubChem CID: 2781054

CALCULATED PROPERTIES

• Acid pKa: 11.583433
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.057406
• LogD (pH = 7.4): 3.0573819
• Log P: 3.057407
• Molar Refractivity: 88.0386 cm^3
• Polarizability: 30.898138 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true