N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide

• ChemBase ID: 633161
• Molecular Formular: C15H14F3N3O2S
• Molecular Mass: 357.3507696
• Monoisotopic Mass: 357.07588236
• SMILES: c1(nc(sc1)c1ccc(C(F)(F)F)cc1)C(=O)N[C@H]1[C@@H](CNC1)O
• Canonical SMILES: O[C@@H]1CNC[C@H]1NC(=O)c1csc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C15H14F3N3O2S/c16-15(17,18)9-3-1-8(2-4-9)14-21-11(7-24-14)13(23)20-10-5-19-6-12(10)22/h1-4,7,10,12,19,22H,5-6H2,(H,20,23)/t10-,12-/m1/s1
• InChIKey: BGJZEYQUXIAZAP-ZYHUDNBSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
• Synonyms: N-[(3R*,4R*)-4-hydroxy-3-pyrrolidinyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Donor: 3
• LogD (pH = 5.5): -1.3067721
• LogD (pH = 7.4): -0.35297614
• Log P: 1.8883278
• Molar Refractivity: 92.3329 cm^3
• Polarizability: 31.223925 Å^3
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.109802
• H Acceptors: 4

供应商提供(Chembridge)

• H Donor: 3
• Log P: 1.57
• LOG S: -3.15
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4