5-(3-fluorophenyl)-4-(1-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)-2-(trifluoromethyl)pyrimidine

• ChemBase ID: 335939
• Molecular Formular: C26H23F4N5
• Molecular Mass: 481.4879328
• Monoisotopic Mass: 481.18895864
• SMILES: n1c(C(F)(F)F)ncc(c1C1CCN(Cc2n(c3ncccc3)ccc2)CC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cnc(nc1C1CCN(CC1)Cc1cccn1c1ccccn1)C(F)(F)F
• InChI: InChI=1S/C26H23F4N5/c27-20-6-3-5-19(15-20)22-16-32-25(26(28,29)30)33-24(22)18-9-13-34(14-10-18)17-21-7-4-12-35(21)23-8-1-2-11-31-23/h1-8,11-12,15-16,18H,9-10,13-14,17H2
• InChIKey: UJBWKPLOPMXGGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-fluorophenyl)-4-(1-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)-2-(trifluoromethyl)pyrimidine
• IUPAC Traditional name: 5-(3-fluorophenyl)-4-(1-{[1-(pyridin-2-yl)pyrrol-2-yl]methyl}piperidin-4-yl)-2-(trifluoromethyl)pyrimidine
• Synonyms: 5-(3-fluorophenyl)-4-(1-{[1-(2-pyridinyl)-1H-pyrrol-2-yl]methyl}-4-piperidinyl)-2-(trifluoromethyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0557296
• LogD (pH = 7.4): 4.8399677
• Log P: 5.9534106
• Molar Refractivity: 136.4264 cm^3
• Polarizability: 47.8732 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.54
• LOG S: -6.97
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 5