(2R,3R)-3-[(1E,3R)-3-hydroxyoct-1-en-1-yl]-2-(7-oxo-7-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}heptyl)cyclopentan-1-one

• ChemBase ID: 189333
• Molecular Formular: C31H45F3N2O3
• Molecular Mass: 550.6958096
• Monoisotopic Mass: 550.33822797
• SMILES: C(c1cc(N2CCN(C(=O)CCCCCC[C@H]3C(=O)CC[C@@H]3/C=C/[C@H](O)CCCCC)CC2)ccc1)(F)(F)F
• Canonical SMILES: CCCCC[C@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N1CCN(CC1)c1cccc(c1)C(F)(F)F)O
• InChI: InChI=1S/C31H45F3N2O3/c1-2-3-6-12-27(37)17-15-24-16-18-29(38)28(24)13-7-4-5-8-14-30(39)36-21-19-35(20-22-36)26-11-9-10-25(23-26)31(32,33)34/h9-11,15,17,23-24,27-28,37H,2-8,12-14,16,18-22H2,1H3/b17-15+/t24-,27+,28+/m0/s1
• InChIKey: JAATWRMWTHTHBK-ISNPYIBYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-3-[(1E,3R)-3-hydroxyoct-1-en-1-yl]-2-(7-oxo-7-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}heptyl)cyclopentan-1-one
• IUPAC Traditional name: (2R,3R)-3-[(1E,3R)-3-hydroxyoct-1-en-1-yl]-2-(7-oxo-7-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}heptyl)cyclopentan-1-one

Database IDs

• PubChem SID: 164245243
• PubChem CID: 16397301

CALCULATED PROPERTIES

• Acid pKa: 17.680628
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.9960546
• LogD (pH = 7.4): 6.9965405
• Log P: 6.9965467
• Molar Refractivity: 151.0179 cm^3
• Polarizability: 56.8298 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds