3-(4-fluorophenyl)-1-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]piperidine;hydrochloride

C22H26ClF4NO2S — CID 158182272

IUPAC3-(4-fluorophenyl)-1-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]piperidine;hydrochloride
SMILESCS(=O)(=O)C[C@@H](c1ccc(CN2CCCC(c3ccc(F)cc3)C2)cc1)C(F)(F)F.Cl
InChIInChI=1S/C22H25F4NO2S.ClH/c1-30(28,29)15-21(22(24,25)26)18-6-4-16(5-7-18)13-27-12-2-3-19(14-27)17-8-10-20(23)11-9-17;/h4-11,19,21H,2-3,12-15H2,1H3;1H/t19?,21-;/m0./s1
InChIKeyDGSMUXVIPRUWME-ANQAEFHNSA-N
MW479.97 g/mol
LogP5.32
Rot. Bonds6

About 3-(4-fluorophenyl)-1-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]piperidine;hydrochloride

3-(4-fluorophenyl)-1-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]piperidine;hydrochloride (PubChem CID 158182272) has the molecular formula C22H26ClF4NO2S and a molecular weight of 479.97 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]piperidine;hydrochloride.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]piperidine;hydrochloride
PubChem CID158182272
Molecular FormulaC22H26ClF4NO2S
Molecular Weight479.97 g/mol
Exact Mass479.13
IUPAC Name3-(4-fluorophenyl)-1-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]piperidine;hydrochloride
SMILESCS(=O)(=O)C[C@@H](c1ccc(CN2CCCC(c3ccc(F)cc3)C2)cc1)C(F)(F)F.Cl
InChIInChI=1S/C22H25F4NO2S.ClH/c1-30(28,29)15-21(22(24,25)26)18-6-4-16(5-7-18)13-27-12-2-3-19(14-27)17-8-10-20(23)11-9-17;/h4-11,19,21H,2-3,12-15H2,1H3;1H/t19?,21-;/m0./s1
InChIKeyDGSMUXVIPRUWME-ANQAEFHNSA-N
XLogP5.32
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.97
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(4-fluorophenyl)-1-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]piperidine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]piperidine;hydrochloride?
The IUPAC name of 3-(4-fluorophenyl)-1-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]piperidine;hydrochloride (CID 158182272) is 3-(4-fluorophenyl)-1-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]piperidine;hydrochloride.
What is the SMILES notation for 3-(4-fluorophenyl)-1-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]piperidine;hydrochloride?
The canonical SMILES for 3-(4-fluorophenyl)-1-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]piperidine;hydrochloride is CS(=O)(=O)C[C@@H](c1ccc(CN2CCCC(c3ccc(F)cc3)C2)cc1)C(F)(F)F.Cl.
What is the InChIKey of 3-(4-fluorophenyl)-1-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]piperidine;hydrochloride?
The InChIKey is DGSMUXVIPRUWME-ANQAEFHNSA-N. The full InChI is InChI=1S/C22H25F4NO2S.ClH/c1-30(28,29)15-21(22(24,25)26)18-6-4-16(5-7-18)13-27-12-2-3-19(14-27)17-8-10-20(23)11-9-17;/h4-11,19,21H,2-3,12-15H2,1H3;1H/t19?,21-;/m0./s1.
What are the key properties of 3-(4-fluorophenyl)-1-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]piperidine;hydrochloride?
3-(4-fluorophenyl)-1-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]piperidine;hydrochloride has a molecular weight of 479.97 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]piperidine;hydrochloride is sourced from PubChem (CID 158182272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).