4-methyl-N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)-1,3-thiazole-5-carboxamide

• ChemBase ID: 821060
• Molecular Formular: C17H16F3N3O2S
• Molecular Mass: 383.3880496
• Monoisotopic Mass: 383.09153243
• SMILES: c1(C(=O)NC2CC(=O)N(Cc3c(C(F)(F)F)cccc3)C2)c(ncs1)C
• Canonical SMILES: O=C1CC(CN1Cc1ccccc1C(F)(F)F)NC(=O)c1scnc1C
• InChI: InChI=1S/C17H16F3N3O2S/c1-10-15(26-9-21-10)16(25)22-12-6-14(24)23(8-12)7-11-4-2-3-5-13(11)17(18,19)20/h2-5,9,12H,6-8H2,1H3,(H,22,25)
• InChIKey: FOKCOCZKRSCQLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: 4-methyl-N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)-1,3-thiazole-5-carboxamide
• Synonyms: 4-methyl-N-{5-oxo-1-[2-(trifluoromethyl)benzyl]-3-pyrrolidinyl}-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.534076
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8161192
• LogD (pH = 7.4): 1.8161334
• Log P: 1.8161339
• Molar Refractivity: 90.3042 cm^3
• Polarizability: 33.265545 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.93
• LOG S: -4.09
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4