3-oxo-N-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-2-{2-[2-(trifluoromethyl)phenyl]diazen-1-yl}butanamide

• ChemBase ID: 798351
• Molecular Formular: C18H14F3N5O3
• Molecular Mass: 405.3306696
• Monoisotopic Mass: 405.10487399
• SMILES: C(=O)(C(C(=O)C)N=Nc1c(cccc1)C(F)(F)F)Nc1cc2c([nH]c(=O)[nH]2)cc1
• Canonical SMILES: O=C(C(C(=O)C)N=Nc1ccccc1C(F)(F)F)Nc1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C18H14F3N5O3/c1-9(27)15(26-25-12-5-3-2-4-11(12)18(19,20)21)16(28)22-10-6-7-13-14(8-10)24-17(29)23-13/h2-8,15H,1H3,(H,22,28)(H2,23,24,29)
• InChIKey: VBNVBMNKUIJLPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-N-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-2-{2-[2-(trifluoromethyl)phenyl]diazen-1-yl}butanamide
• IUPAC Traditional name: 3-oxo-N-(2-oxo-1,3-dihydro-1,3-benzodiazol-5-yl)-2-{2-[2-(trifluoromethyl)phenyl]diazen-1-yl}butanamide
• Synonyms: n-(2,3-dihydro-2-oxo-1h-benzimidazol-5-yl)-3-oxo-2-((2-(trifluoromethyl)phenyl)azo)butyramide

Database IDs

• CAS Number: 68134-22-5

CALCULATED PROPERTIES

• Acid pKa: 12.32778
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.573532
• LogD (pH = 7.4): 3.5735273
• Log P: 3.5735323
• Molar Refractivity: 102.3888 cm^3
• Polarizability: 34.95356 Å^3
• Polar Surface Area: 112.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%