N-methyl-3-(3-{[(2,2,2-trifluoroethyl)carbamoyl]amino}phenyl)propanamide

• ChemBase ID: 444664
• Molecular Formular: C13H16F3N3O2
• Molecular Mass: 303.2802496
• Monoisotopic Mass: 303.11946143
• SMILES: C(CNC(=O)Nc1cc(CCC(=O)NC)ccc1)(F)(F)F
• Canonical SMILES: CNC(=O)CCc1cccc(c1)NC(=O)NCC(F)(F)F
• InChI: InChI=1S/C13H16F3N3O2/c1-17-11(20)6-5-9-3-2-4-10(7-9)19-12(21)18-8-13(14,15)16/h2-4,7H,5-6,8H2,1H3,(H,17,20)(H2,18,19,21)
• InChIKey: ZUHLNRZTVFRDMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-(3-{[(2,2,2-trifluoroethyl)carbamoyl]amino}phenyl)propanamide
• IUPAC Traditional name: N-methyl-3-(3-{[(2,2,2-trifluoroethyl)carbamoyl]amino}phenyl)propanamide
• Synonyms: N-methyl-3-[3-({[(2,2,2-trifluoroethyl)amino]carbonyl}amino)phenyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.469516
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.5552334
• LogD (pH = 7.4): 1.555233
• Log P: 1.5552334
• Molar Refractivity: 72.572 cm^3
• Polarizability: 26.170525 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 1.27
• LOG S: -2.5
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 6