3,5-dimethyl-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}-1H-pyrrole-2-carboxamide

• ChemBase ID: 379107
• Molecular Formular: C18H21F3N4O
• Molecular Mass: 366.3807496
• Monoisotopic Mass: 366.16674597
• SMILES: c1(C(=O)NC2CN(c3ncc(C(F)(F)F)cc3)CCC2)c(cc([nH]1)C)C
• Canonical SMILES: O=C(c1[nH]c(cc1C)C)NC1CCCN(C1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C18H21F3N4O/c1-11-8-12(2)23-16(11)17(26)24-14-4-3-7-25(10-14)15-6-5-13(9-22-15)18(19,20)21/h5-6,8-9,14,23H,3-4,7,10H2,1-2H3,(H,24,26)
• InChIKey: UXCOBRXLFMNPOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: 3,5-dimethyl-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}-1H-pyrrole-2-carboxamide
• Synonyms: 3,5-dimethyl-N-{1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}-1H-pyrrole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.097928
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2023582
• LogD (pH = 7.4): 3.387387
• Log P: 3.390393
• Molar Refractivity: 94.7194 cm^3
• Polarizability: 33.829624 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.66
• LOG S: -6.92
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 3