4-{[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino}-3-methylbenzamide

• ChemBase ID: 520149
• Molecular Formular: C13H16F3N3O2
• Molecular Mass: 303.2802496
• Monoisotopic Mass: 303.11946143
• SMILES: C(=O)(Nc1c(cc(C(=O)N)cc1)C)N(CC(F)(F)F)CC
• Canonical SMILES: CCN(C(=O)Nc1ccc(cc1C)C(=O)N)CC(F)(F)F
• InChI: InChI=1S/C13H16F3N3O2/c1-3-19(7-13(14,15)16)12(21)18-10-5-4-9(11(17)20)6-8(10)2/h4-6H,3,7H2,1-2H3,(H2,17,20)(H,18,21)
• InChIKey: UISOVTWDRAJFHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino}-3-methylbenzamide
• IUPAC Traditional name: 4-{[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino}-3-methylbenzamide
• Synonyms: 4-({[ethyl(2,2,2-trifluoroethyl)amino]carbonyl}amino)-3-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.9051485
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.000728
• LogD (pH = 7.4): 2.0007274
• Log P: 2.0007286
• Molar Refractivity: 73.7094 cm^3
• Polarizability: 25.90819 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.23
• LOG S: -3.32
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5