N-cyclopropyl-N-({4-[3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propoxy]phenyl}methyl)-2-(trifluoromethyl)benzamide

• ChemBase ID: 770128
• Molecular Formular: C29H25F3N2O4
• Molecular Mass: 522.5150096
• Monoisotopic Mass: 522.17664195
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CCCOc1ccc(CN(C(=O)c2c(C(F)(F)F)cccc2)C2CC2)cc1
• Canonical SMILES: O=C(c1ccccc1C(F)(F)F)N(C1CC1)Cc1ccc(cc1)OCCCN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C29H25F3N2O4/c30-29(31,32)25-9-4-3-8-24(25)28(37)34(20-12-13-20)18-19-10-14-21(15-11-19)38-17-5-16-33-26(35)22-6-1-2-7-23(22)27(33)36/h1-4,6-11,14-15,20H,5,12-13,16-18H2
• InChIKey: QNWLZKINGZIALH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-N-({4-[3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propoxy]phenyl}methyl)-2-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-cyclopropyl-N-({4-[3-(1,3-dioxoisoindol-2-yl)propoxy]phenyl}methyl)-2-(trifluoromethyl)benzamide
• Synonyms: N-cyclopropyl-N-{4-[3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propoxy]benzyl}-2-(trifluoromethyl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.986987
• LogD (pH = 7.4): 4.986987
• Log P: 4.986987
• Molar Refractivity: 136.2984 cm^3
• Polarizability: 50.04287 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.68
• LOG S: -7.05
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 9