2-(4-chlorophenoxy)-N-[(1r,4r)-4-[2-(4-chlorophenoxy)acetamido]cyclohexyl]acetamide

• ChemBase ID: 313188
• Molecular Formular: C22H24Cl2N2O4
• Molecular Mass: 451.34296
• Monoisotopic Mass: 450.11131262
• SMILES: c1c(ccc(c1)OCC(=O)N[C@@H]1CC[C@H](CC1)NC(=O)COc1ccc(cc1)Cl)Cl
• Canonical SMILES: O=C(N[C@@H]1CC[C@H](CC1)NC(=O)COc1ccc(cc1)Cl)COc1ccc(cc1)Cl
• InChI: InChI=1S/C22H24Cl2N2O4/c23-15-1-9-19(10-2-15)29-13-21(27)25-17-5-7-18(8-6-17)26-22(28)14-30-20-11-3-16(24)4-12-20/h1-4,9-12,17-18H,5-8,13-14H2,(H,25,27)(H,26,28)/t17-,18-
• InChIKey: HJGMCDHQPXTGAV-IYARVYRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenoxy)-N-[(1r,4r)-4-[2-(4-chlorophenoxy)acetamido]cyclohexyl]acetamide
• IUPAC Traditional name: 2-(4-chlorophenoxy)-N-[(1r,4r)-4-[2-(4-chlorophenoxy)acetamido]cyclohexyl]acetamide
• Synonyms: ISRIB (trans-isomer)

CALCULATED PROPERTIES

• Acid pKa: 13.776937
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.559801
• LogD (pH = 7.4): 3.5598009
• Log P: 3.559801
• Molar Refractivity: 114.6814 cm^3
• Polarizability: 45.16021 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: PERK

Product Information

• Salt Data: Free Base