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182431-12-5 molecular structure
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N-(2,2,2-trifluoroethyl)-9-[4-(4-{2-[4-(trifluoromethyl)phenyl]benzamido}piperidin-1-yl)butyl]-9H-fluorene-9-carboxamide

ChemBase ID: 130449
Molecular Formular: C39H37F6N3O2
Molecular Mass: 693.7203992
Monoisotopic Mass: 693.27899676
SMILES and InChIs

SMILES:
FC(F)(F)c1ccc(cc1)c1ccccc1C(=O)NC1CCN(CC1)CCCCC1(C(=O)NCC(F)(F)F)c2ccccc2c2ccccc12
Canonical SMILES:
O=C(c1ccccc1c1ccc(cc1)C(F)(F)F)NC1CCN(CC1)CCCCC1(C(=O)NCC(F)(F)F)c2ccccc2c2c1cccc2
InChI:
InChI=1S/C39H37F6N3O2/c40-38(41,42)25-46-36(50)37(33-13-5-3-10-30(33)31-11-4-6-14-34(31)37)21-7-8-22-48-23-19-28(20-24-48)47-35(49)32-12-2-1-9-29(32)26-15-17-27(18-16-26)39(43,44)45/h1-6,9-18,28H,7-8,19-25H2,(H,46,50)(H,47,49)
InChIKey:
MBBCVAKAJPKAKM-UHFFFAOYSA-N

Cite this record

CBID:130449 http://www.chembase.cn/molecule-130449.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(2,2,2-trifluoroethyl)-9-[4-(4-{2-[4-(trifluoromethyl)phenyl]benzamido}piperidin-1-yl)butyl]-9H-fluorene-9-carboxamide
IUPAC Traditional name
lomitapide
Brand Name
Juxtapid
Synonyms
AEGR-773, BMS-201038
Lomitapide
CAS Number
182431-12-5
PubChem SID
162224728
PubChem CID
9853053
ATC CODE
C10AX12
KEGG ID
D09637
Unique Ingredient Identifier
82KUB0583F
Wikipedia Title
Lomitapide

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.350274  H Acceptors
H Donor LogD (pH = 5.5) 4.679747 
LogD (pH = 7.4) 6.2488017  Log P 7.704397 
Molar Refractivity 181.7273 cm3 Polarizability 69.87576 Å3
Polar Surface Area 61.44 Å2 Rotatable Bonds 12 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Pharmacology Properties Bioassay(PubChem)
Admin Routes
Oral expand Show data source
Legal Status
Rx-only (US) expand Show data source
Pregnancy Category
X (US) expand Show data source
US Licence
Lomitapide expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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