(1R,3S)-N1,N1,2,2,3-pentamethyl-N3-{[2-(trifluoromethyl)phenyl]methyl}cyclopentane-1,3-dicarboxamide

• ChemBase ID: 340559
• Molecular Formular: C20H27F3N2O2
• Molecular Mass: 384.4357896
• Monoisotopic Mass: 384.20246277
• SMILES: C1([C@@](C(=O)NCc2c(C(F)(F)F)cccc2)(CC[C@H]1C(=O)N(C)C)C)(C)C
• Canonical SMILES: O=C([C@@H]1CC[C@](C1(C)C)(C)C(=O)NCc1ccccc1C(F)(F)F)N(C)C
• InChI: InChI=1S/C20H27F3N2O2/c1-18(2)15(16(26)25(4)5)10-11-19(18,3)17(27)24-12-13-8-6-7-9-14(13)20(21,22)23/h6-9,15H,10-12H2,1-5H3,(H,24,27)/t15-,19+/m0/s1
• InChIKey: PZEHSYQXNPMKSO-HNAYVOBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-N1,N1,2,2,3-pentamethyl-N3-{[2-(trifluoromethyl)phenyl]methyl}cyclopentane-1,3-dicarboxamide
• IUPAC Traditional name: (1R,3S)-N1,N1,2,2,3-pentamethyl-N3-{[2-(trifluoromethyl)phenyl]methyl}cyclopentane-1,3-dicarboxamide
• Synonyms: (1S*,3R*)-N~3~,N~3~,1,2,2-pentamethyl-N~1~-[2-(trifluoromethyl)benzyl]-1,3-cyclopentanedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.114762
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4708762
• LogD (pH = 7.4): 3.4708774
• Log P: 3.4708774
• Molar Refractivity: 97.9303 cm^3
• Polarizability: 37.002228 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.61
• LOG S: -4.23
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5