N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-(trifluoromethyl)benzamide

• ChemBase ID: 576637
• Molecular Formular: C13H14F4N2O
• Molecular Mass: 290.2566728
• Monoisotopic Mass: 290.10422596
• SMILES: C(c1c(C(=O)NC[C@H]2NC[C@H](C2)F)cccc1)(F)(F)F
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C13H14F4N2O/c14-8-5-9(18-6-8)7-19-12(20)10-3-1-2-4-11(10)13(15,16)17/h1-4,8-9,18H,5-7H2,(H,19,20)/t8-,9-/m0/s1
• InChIKey: DPFZCCABEKQDKP-IUCAKERBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-(trifluoromethyl)benzamide
• Synonyms: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-(trifluoromethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.153346
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.233343
• LogD (pH = 7.4): 0.2864138
• Log P: 1.7699659
• Molar Refractivity: 65.5682 cm^3
• Polarizability: 24.151552 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.71
• LOG S: -2.78
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 4