N-[(2S)-3-{4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl}-2-{[(2Z)-4-oxo-4-[4-(trifluoromethyl)phenyl]but-2-en-2-yl]amino}propyl]propanamide

• ChemBase ID: 312736
• Molecular Formular: C35H36F3N3O4
• Molecular Mass: 619.6732496
• Monoisotopic Mass: 619.26579131
• SMILES: C(=O)(CC)NC[C@H](Cc1ccc(cc1)OCCc1nc(oc1C)c1ccccc1)N/C(=C\C(=O)c1ccc(cc1)C(F)(F)F)/C
• Canonical SMILES: CCC(=O)NC[C@H](Cc1ccc(cc1)OCCc1nc(oc1C)c1ccccc1)N/C(=C\C(=O)c1ccc(cc1)C(F)(F)F)/C
• InChI: InChI=1S/C35H36F3N3O4/c1-4-33(43)39-22-29(40-23(2)20-32(42)26-12-14-28(15-13-26)35(36,37)38)21-25-10-16-30(17-11-25)44-19-18-31-24(3)45-34(41-31)27-8-6-5-7-9-27/h5-17,20,29,40H,4,18-19,21-22H2,1-3H3,(H,39,43)/b23-20-/t29-/m0/s1
• InChIKey: TYEFSRMOUXWTDN-DYQICHDWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-3-{4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl}-2-{[(2Z)-4-oxo-4-[4-(trifluoromethyl)phenyl]but-2-en-2-yl]amino}propyl]propanamide
• IUPAC Traditional name: N-[(2S)-3-{4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl}-2-{[(2Z)-4-oxo-4-[4-(trifluoromethyl)phenyl]but-2-en-2-yl]amino}propyl]propanamide
• Synonyms: GW6471

Database IDs

• CAS Number: 880635-03-0

CALCULATED PROPERTIES

• Acid pKa: 15.414248
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 6.2891593
• LogD (pH = 7.4): 6.2891707
• Log P: 6.2891707
• Molar Refractivity: 178.5831 cm^3
• Polarizability: 63.330585 Å^3
• Polar Surface Area: 93.46 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: PPAR

Product Information

• Salt Data: Free Base