N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide

• ChemBase ID: 785265
• Molecular Formular: C16H15F4N3OS
• Molecular Mass: 373.3684128
• Monoisotopic Mass: 373.087196
• SMILES: c1(nc(sc1)c1ccc(C(F)(F)F)cc1)C(=O)NC[C@H]1NC[C@H](C1)F
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)c1csc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C16H15F4N3OS/c17-11-5-12(21-6-11)7-22-14(24)13-8-25-15(23-13)9-1-3-10(4-2-9)16(18,19)20/h1-4,8,11-12,21H,5-7H2,(H,22,24)/t11-,12-/m0/s1
• InChIKey: LESZMLKPUSKVLF-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
• Synonyms: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.826512
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.16391368
• LogD (pH = 7.4): 1.3558637
• Log P: 2.8393793
• Molar Refractivity: 95.5062 cm^3
• Polarizability: 32.18178 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.73
• LOG S: -4.25
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 4