1-[[4-[(2R)-1-methylsulfonylpropan-2-yl]phenyl]methyl]-4-[3-(trifluoromethyl)phenyl]piperidine

C23H28F3NO2S — CID 159936566

IUPAC1-[[4-[(2R)-1-methylsulfonylpropan-2-yl]phenyl]methyl]-4-[3-(trifluoromethyl)phenyl]piperidine
SMILESC[C@@H](CS(C)(=O)=O)c1ccc(CN2CCC(c3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C23H28F3NO2S/c1-17(16-30(2,28)29)19-8-6-18(7-9-19)15-27-12-10-20(11-13-27)21-4-3-5-22(14-21)23(24,25)26/h3-9,14,17,20H,10-13,15-16H2,1-2H3/t17-/m0/s1
InChIKeyOAIBSSYSZZZPBH-KRWDZBQOSA-N
MW439.54 g/mol
LogP5.23
Rot. Bonds6

About 1-[[4-[(2R)-1-methylsulfonylpropan-2-yl]phenyl]methyl]-4-[3-(trifluoromethyl)phenyl]piperidine

1-[[4-[(2R)-1-methylsulfonylpropan-2-yl]phenyl]methyl]-4-[3-(trifluoromethyl)phenyl]piperidine (PubChem CID 159936566) has the molecular formula C23H28F3NO2S and a molecular weight of 439.54 g/mol. Its IUPAC name is 1-[[4-[(2R)-1-methylsulfonylpropan-2-yl]phenyl]methyl]-4-[3-(trifluoromethyl)phenyl]piperidine.

Molecular Properties

Compound Name1-[[4-[(2R)-1-methylsulfonylpropan-2-yl]phenyl]methyl]-4-[3-(trifluoromethyl)phenyl]piperidine
PubChem CID159936566
Molecular FormulaC23H28F3NO2S
Molecular Weight439.54 g/mol
Exact Mass439.18
IUPAC Name1-[[4-[(2R)-1-methylsulfonylpropan-2-yl]phenyl]methyl]-4-[3-(trifluoromethyl)phenyl]piperidine
SMILESC[C@@H](CS(C)(=O)=O)c1ccc(CN2CCC(c3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C23H28F3NO2S/c1-17(16-30(2,28)29)19-8-6-18(7-9-19)15-27-12-10-20(11-13-27)21-4-3-5-22(14-21)23(24,25)26/h3-9,14,17,20H,10-13,15-16H2,1-2H3/t17-/m0/s1
InChIKeyOAIBSSYSZZZPBH-KRWDZBQOSA-N
XLogP5.23
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.54
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-Benzyl-4-[3-(methylsulfonyl)phenyl]piperidine
CID 22397829
4-[3-(Trifluoromethyl)benzyl]-1lambda~6~,4-thiazinane-1,1-dione
CID 3325305
4-[2-(Trifluoromethyl)benzyl]-1lambda~6~,4-thiazinane-1,1-dione
CID 3837112
1-Benzhydryl-4-[2-(trifluoromethylsulfonyl)ethyl]piperazine
CID 2324329
1-[(3-Methylphenyl)methyl]-4-[(phenylmethyl)sulfonyl]piperazine
CID 8163021
1-Benzyl-4-[(3-methylbenzyl)sulfonyl]piperazine
CID 17741443
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-[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
1-Benzhydryl-4-(2,2,2-trifluoroethylsulfonyl)piperazine
CID 42599957
1-[4-(methylsulfonylmethyl)phenyl]-N-[(2,4,6-trimethylphenyl)methyl]methanamine
CID 51086177

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(2R)-1-methylsulfonylpropan-2-yl]phenyl]methyl]-4-[3-(trifluoromethyl)phenyl]piperidine?
The IUPAC name of 1-[[4-[(2R)-1-methylsulfonylpropan-2-yl]phenyl]methyl]-4-[3-(trifluoromethyl)phenyl]piperidine (CID 159936566) is 1-[[4-[(2R)-1-methylsulfonylpropan-2-yl]phenyl]methyl]-4-[3-(trifluoromethyl)phenyl]piperidine.
What is the SMILES notation for 1-[[4-[(2R)-1-methylsulfonylpropan-2-yl]phenyl]methyl]-4-[3-(trifluoromethyl)phenyl]piperidine?
The canonical SMILES for 1-[[4-[(2R)-1-methylsulfonylpropan-2-yl]phenyl]methyl]-4-[3-(trifluoromethyl)phenyl]piperidine is C[C@@H](CS(C)(=O)=O)c1ccc(CN2CCC(c3cccc(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of 1-[[4-[(2R)-1-methylsulfonylpropan-2-yl]phenyl]methyl]-4-[3-(trifluoromethyl)phenyl]piperidine?
The InChIKey is OAIBSSYSZZZPBH-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H28F3NO2S/c1-17(16-30(2,28)29)19-8-6-18(7-9-19)15-27-12-10-20(11-13-27)21-4-3-5-22(14-21)23(24,25)26/h3-9,14,17,20H,10-13,15-16H2,1-2H3/t17-/m0/s1.
What are the key properties of 1-[[4-[(2R)-1-methylsulfonylpropan-2-yl]phenyl]methyl]-4-[3-(trifluoromethyl)phenyl]piperidine?
1-[[4-[(2R)-1-methylsulfonylpropan-2-yl]phenyl]methyl]-4-[3-(trifluoromethyl)phenyl]piperidine has a molecular weight of 439.54 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(2R)-1-methylsulfonylpropan-2-yl]phenyl]methyl]-4-[3-(trifluoromethyl)phenyl]piperidine is sourced from PubChem (CID 159936566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).