1-(2-ethylbutyl)-N-{2-[(2-methylpropanoyl)sulfanyl]phenyl}cyclohexane-1-carboxamide

• ChemBase ID: 126856
• Molecular Formular: C23H35NO2S
• Molecular Mass: 389.5945
• Monoisotopic Mass: 389.23885037
• SMILES: O=C(Sc1ccccc1NC(=O)C1(CC(CC)CC)CCCCC1)C(C)C
• Canonical SMILES: CCC(CC1(CCCCC1)C(=O)Nc1ccccc1SC(=O)C(C)C)CC
• InChI: InChI=1S/C23H35NO2S/c1-5-18(6-2)16-23(14-10-7-11-15-23)22(26)24-19-12-8-9-13-20(19)27-21(25)17(3)4/h8-9,12-13,17-18H,5-7,10-11,14-16H2,1-4H3,(H,24,26)
• InChIKey: YZQLWPMZQVHJED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-ethylbutyl)-N-{2-[(2-methylpropanoyl)sulfanyl]phenyl}cyclohexane-1-carboxamide
• IUPAC Traditional name: dalcetrapib
• Synonyms: Dalcetrapib; Dalcetrapib（JTT-705）

Database IDs

• CAS Number: 211513-37-0
• PubChem SID: 162221183
• PubChem CID: 6918540
• CHEMBL: 313006
• Chemspider ID: 5293737
• Wikipedia Title: Dalcetrapib

CALCULATED PROPERTIES

• Acid pKa: 12.651646
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 7.921104
• LogD (pH = 7.4): 7.9211016
• Log P: 7.921104
• Molar Refractivity: 116.3539 cm^3
• Polarizability: 45.25269 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: CETP

Product Information

• Salt Data: Free Base