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211513-37-0 molecular structure
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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 and InChIs

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

Cite this record

CBID:126856 http://www.chembase.cn/molecule-126856.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-ethylbutyl)-N-{2-[(2-methylpropanoyl)sulfanyl]phenyl}cyclohexane-1-carboxamide
IUPAC Traditional name
dalcetrapib
Synonyms
Dalcetrapib
Dalcetrapib(JTT-705)
CAS Number
211513-37-0
PubChem SID
162221183
PubChem CID
6918540
CHEMBL
313006
Chemspider ID
5293737
Wikipedia Title
Dalcetrapib

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Selleck Chemicals
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.651646  H Acceptors
H Donor LogD (pH = 5.5) 7.921104 
LogD (pH = 7.4) 7.9211016  Log P 7.921104 
Molar Refractivity 116.3539 cm3 Polarizability 45.25269 Å3
Polar Surface Area 46.17 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Pharmacology Properties Product Information Bioassay(PubChem)
Target
CETP expand Show data source
Salt Data
Free Base expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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