N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-(1,1,2,2-tetrafluoroethoxy)benzamide

• ChemBase ID: 602631
• Molecular Formular: C14H15F5N2O2
• Molecular Mass: 338.273116
• Monoisotopic Mass: 338.10536883
• SMILES: C(Oc1c(C(=O)NC[C@H]2NC[C@H](C2)F)cccc1)(C(F)F)(F)F
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)c1ccccc1OC(C(F)F)(F)F
• InChI: InChI=1S/C14H15F5N2O2/c15-8-5-9(20-6-8)7-21-12(22)10-3-1-2-4-11(10)23-14(18,19)13(16)17/h1-4,8-9,13,20H,5-7H2,(H,21,22)/t8-,9-/m0/s1
• InChIKey: ZKLFYKAERILYPH-IUCAKERBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-(1,1,2,2-tetrafluoroethoxy)benzamide
• IUPAC Traditional name: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-(1,1,2,2-tetrafluoroethoxy)benzamide
• Synonyms: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-(1,1,2,2-tetrafluoroethoxy)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9408045
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.954388
• LogD (pH = 7.4): 0.565369
• Log P: 2.0489206
• Molar Refractivity: 71.1832 cm^3
• Polarizability: 26.635523 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.82
• LOG S: -3.22
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 5