1-methyl-5-phenyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-2,4-dione

• ChemBase ID: 130353
• Molecular Formular: C17H13F3N2O2
• Molecular Mass: 334.2925296
• Monoisotopic Mass: 334.09291233
• SMILES: FC(F)(F)c1ccc2c(N(C(=O)CC(=O)N2C)c2ccccc2)c1
• Canonical SMILES: CN1C(=O)CC(=O)N(c2c1ccc(c2)C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C17H13F3N2O2/c1-21-13-8-7-11(17(18,19)20)9-14(13)22(16(24)10-15(21)23)12-5-3-2-4-6-12/h2-9H,10H2,1H3
• InChIKey: DMNPCIKBNDKNTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-phenyl-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-2,4-dione
• IUPAC Traditional name: triflubazam
• Synonyms: Triflubazam

Database IDs

• CAS Number: 22365-40-8
• PubChem SID: 162224632
• PubChem CID: 31157
• Chemspider ID: 28907
• Unique Ingredient Identifier: 80D8H0388T
• Wikipedia Title: Triflubazam

CALCULATED PROPERTIES

• Acid pKa: 3.627381
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.97047305
• LogD (pH = 7.4): -0.25634938
• Log P: 2.8281798
• Molar Refractivity: 81.4675 cm^3
• Polarizability: 30.045666 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true