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

C22H25F4NO2S — CID 158182273

IUPAC3-(4-fluorophenyl)-1-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]piperidine
SMILESCS(=O)(=O)C[C@@H](c1ccc(CN2CCCC(c3ccc(F)cc3)C2)cc1)C(F)(F)F
InChIInChI=1S/C22H25F4NO2S/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/t19?,21-/m0/s1
InChIKeyFYSWKMOQRFEGOF-QWAKEFERSA-N
MW443.51 g/mol
LogP4.90
Rot. Bonds6

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

3-(4-fluorophenyl)-1-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]piperidine (PubChem CID 158182273) has the molecular formula C22H25F4NO2S and a molecular weight of 443.51 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]piperidine.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]piperidine
PubChem CID158182273
Molecular FormulaC22H25F4NO2S
Molecular Weight443.51 g/mol
Exact Mass443.15
IUPAC Name3-(4-fluorophenyl)-1-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]piperidine
SMILESCS(=O)(=O)C[C@@H](c1ccc(CN2CCCC(c3ccc(F)cc3)C2)cc1)C(F)(F)F
InChIInChI=1S/C22H25F4NO2S/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/t19?,21-/m0/s1
InChIKeyFYSWKMOQRFEGOF-QWAKEFERSA-N
XLogP4.90
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 54.90
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 with MolForge

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Related Compounds

1-Benzyl-4-[3-(methylsulfonyl)phenyl]piperidine
CID 22397829
4-[2-(Trifluoromethyl)benzyl]-1lambda~6~,4-thiazinane-1,1-dione
CID 3837112
1-Benzhydryl-4-[2-(trifluoromethylsulfonyl)ethyl]piperazine
CID 2324329
1-[2-[Bis(4-fluorophenyl)methylsulfinyl]ethyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine
CID 134133661
N-[4-(1-Acetyl-piperidin-4-yl)-2-fluoro-benzyl]-C-phenyl-N-(2,2,2-trifluoro-ethyl)-methanesulfonamide
CID 86690649
4-(3-fluoro-4-((1-phenyl-N-(2,2,2-trifluoroethyl)methylsulfonamido)methyl)phenyl)piperidine-1-carboxamide
CID 86690654
4-[4-[[benzylsulfonyl(2,2,2-trifluoroethyl)amino]methyl]-3-fluorophenyl]-N,N-dimethylpiperidine-1-sulfonamide
CID 89659461
N-[[2-fluoro-4-(1-methylsulfonylpiperidin-4-yl)phenyl]methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide
CID 89659462
(R)-1-benzyl-3-((4-fluoro-3-methylphenyl)sulfonyl)-3-(4-(perfluoropropan-2-yl)phenyl)pyrrolidine
CID 118207998
(3R)-1-benzyl-3-(3-fluoro-4-methylphenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine
CID 118208171
1-Benzyl-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine
CID 118217936
1-Benzhydryl-4-(2,2,2-trifluoroethylsulfonyl)piperazine
CID 42599957

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?
The IUPAC name of 3-(4-fluorophenyl)-1-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]piperidine (CID 158182273) is 3-(4-fluorophenyl)-1-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]piperidine.
What is the SMILES notation for 3-(4-fluorophenyl)-1-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]piperidine?
The canonical SMILES for 3-(4-fluorophenyl)-1-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]piperidine is CS(=O)(=O)C[C@@H](c1ccc(CN2CCCC(c3ccc(F)cc3)C2)cc1)C(F)(F)F.
What is the InChIKey of 3-(4-fluorophenyl)-1-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]piperidine?
The InChIKey is FYSWKMOQRFEGOF-QWAKEFERSA-N. The full InChI is InChI=1S/C22H25F4NO2S/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/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?
3-(4-fluorophenyl)-1-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]piperidine has a molecular weight of 443.51 g/mol, XLogP of 4.90, 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 is sourced from PubChem (CID 158182273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).