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: 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 182431-12-5
• PubChem SID: 162224728
• PubChem CID: 9853053
• ATC CODE: C10AX12
• KEGG ID: D09637
• Unique Ingredient Identifier: 82KUB0583F
• Wikipedia Title: Lomitapide

CALCULATED PROPERTIES

• Acid pKa: 10.350274
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.679747
• LogD (pH = 7.4): 6.2488017
• Log P: 7.704397
• Molar Refractivity: 181.7273 cm^3
• Polarizability: 69.87576 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Rx-only (US)
• Pregnancy Category: X (US)
• US Licence: Lomitapide