5-[1-(2,2-dimethylpropyl)pyrrolidin-2-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide

• ChemBase ID: 474387
• Molecular Formular: C16H23F3N2OS
• Molecular Mass: 348.4268296
• Monoisotopic Mass: 348.14831903
• SMILES: s1c(C2N(CC(C)(C)C)CCC2)ccc1C(=O)NCC(F)(F)F
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1CC(C)(C)C)NCC(F)(F)F
• InChI: InChI=1S/C16H23F3N2OS/c1-15(2,3)10-21-8-4-5-11(21)12-6-7-13(23-12)14(22)20-9-16(17,18)19/h6-7,11H,4-5,8-10H2,1-3H3,(H,20,22)
• InChIKey: QZOBGVYNOOWBOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(2,2-dimethylpropyl)pyrrolidin-2-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
• IUPAC Traditional name: 5-[1-(2,2-dimethylpropyl)pyrrolidin-2-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
• Synonyms: 5-[1-(2,2-dimethylpropyl)-2-pyrrolidinyl]-N-(2,2,2-trifluoroethyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.827938
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.98665357
• LogD (pH = 7.4): 2.6601672
• Log P: 4.0772448
• Molar Refractivity: 86.0534 cm^3
• Polarizability: 32.180817 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.08
• LOG S: -5.23
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5