2-(4-{3-[2-(trifluoromethyl)-9H-thioxanthen-9-yl]propyl}piperazin-1-yl)(2H4)ethan-1-ol

• ChemBase ID: 167718
• Molecular Formular: C23H27F3N2OS
• Molecular Mass: 436.5334896
• Monoisotopic Mass: 436.17961915
• SMILES: c1cccc2c1C(c1c(S2)ccc(c1)C(F)(F)F)CCCN1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)CCCC1c2ccccc2Sc2c1cc(cc2)C(F)(F)F
• InChI: InChI=1S/C23H27F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4,6-8,16,18,29H,3,5,9-15H2
• InChIKey: KQKMVCKAKBHVAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{3-[2-(trifluoromethyl)-9H-thioxanthen-9-yl]propyl}piperazin-1-yl)(^2H₄)ethan-1-ol
• IUPAC Traditional name: 2-(4-{3-[2-(trifluoromethyl)-9H-thioxanthen-9-yl]propyl}piperazin-1-yl)(^2H₄)ethanol
• Synonyms: 4-[3-[2-(Trifluoromethyl)-9H-thioxanthen-9-yl]propyl]-1-piperazineethanol-d4; 4-[3-[2-(Trifluoromethyl)thioxanthen-9-yl]propyl]-1-piperazineethanol-d4; Dihydro Flupentixol-d4

Database IDs

• PubChem SID: 162261851
• PubChem CID: 71316199

CALCULATED PROPERTIES

• Acid pKa: 15.593098
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8458253
• LogD (pH = 7.4): 3.588823
• Log P: 4.7636337
• Molar Refractivity: 118.1435 cm^3
• Polarizability: 44.439587 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D449572

Labelled analogue of Dihydro Flupentixol, an impurity and potential metabolite of the neuroleptic agent Flupentixol (F597980).

REFERENCES

• Maurer, H. et al.: J. Chrom. Biomed. Appl., 306, 125 (1984)