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

C23H29ClF3NO2S — CID 159936565

IUPAC1-[[4-[(2R)-1-methylsulfonylpropan-2-yl]phenyl]methyl]-4-[3-(trifluoromethyl)phenyl]piperidine;hydrochloride
SMILESC[C@@H](CS(C)(=O)=O)c1ccc(CN2CCC(c3cccc(C(F)(F)F)c3)CC2)cc1.Cl
InChIInChI=1S/C23H28F3NO2S.ClH/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;1H/t17-;/m0./s1
InChIKeyABBIVWKJSARGEQ-LMOVPXPDSA-N
MW476.00 g/mol
LogP5.65
Rot. Bonds6

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

1-[[4-[(2R)-1-methylsulfonylpropan-2-yl]phenyl]methyl]-4-[3-(trifluoromethyl)phenyl]piperidine;hydrochloride (PubChem CID 159936565) has the molecular formula C23H29ClF3NO2S and a molecular weight of 476.00 g/mol. Its IUPAC name is 1-[[4-[(2R)-1-methylsulfonylpropan-2-yl]phenyl]methyl]-4-[3-(trifluoromethyl)phenyl]piperidine;hydrochloride.

Molecular Properties

Compound Name1-[[4-[(2R)-1-methylsulfonylpropan-2-yl]phenyl]methyl]-4-[3-(trifluoromethyl)phenyl]piperidine;hydrochloride
PubChem CID159936565
Molecular FormulaC23H29ClF3NO2S
Molecular Weight476.00 g/mol
Exact Mass475.16
IUPAC Name1-[[4-[(2R)-1-methylsulfonylpropan-2-yl]phenyl]methyl]-4-[3-(trifluoromethyl)phenyl]piperidine;hydrochloride
SMILESC[C@@H](CS(C)(=O)=O)c1ccc(CN2CCC(c3cccc(C(F)(F)F)c3)CC2)cc1.Cl
InChIInChI=1S/C23H28F3NO2S.ClH/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;1H/t17-;/m0./s1
InChIKeyABBIVWKJSARGEQ-LMOVPXPDSA-N
XLogP5.65
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.00
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[[4-[(2R)-1-methylsulfonylpropan-2-yl]phenyl]methyl]-4-[3-(trifluoromethyl)phenyl]piperidine;hydrochloride with MolForge

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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
1-Benzhydryl-4-[2-(trifluoromethylsulfonyl)ethyl]piperazine
CID 2324329
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
Piperidine, 1-(4-phenyltetrahydro-2H-thiopyran-4-yl)-, S,S-dioxide, hydrochloride
CID 210769
1-[4-(methylsulfonylmethyl)phenyl]-N-[(2,4,6-trimethylphenyl)methyl]methanamine
CID 51086177
1-(2-Methylsulfonylethyl)-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazine
CID 71844491
4-[(3,4-Dimethylphenyl)methyl]-2,2-dimethyl-1,4-thiazinane 1,1-dioxide
CID 118740627
US20240400579, Example 216A
CID 168907482
US20240400579, Example 216B
CID 168907498
rac-(3R,4S)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-sulfonyl fluoride
CID 122163230

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(2R)-1-methylsulfonylpropan-2-yl]phenyl]methyl]-4-[3-(trifluoromethyl)phenyl]piperidine;hydrochloride?
The IUPAC name of 1-[[4-[(2R)-1-methylsulfonylpropan-2-yl]phenyl]methyl]-4-[3-(trifluoromethyl)phenyl]piperidine;hydrochloride (CID 159936565) is 1-[[4-[(2R)-1-methylsulfonylpropan-2-yl]phenyl]methyl]-4-[3-(trifluoromethyl)phenyl]piperidine;hydrochloride.
What is the SMILES notation for 1-[[4-[(2R)-1-methylsulfonylpropan-2-yl]phenyl]methyl]-4-[3-(trifluoromethyl)phenyl]piperidine;hydrochloride?
The canonical SMILES for 1-[[4-[(2R)-1-methylsulfonylpropan-2-yl]phenyl]methyl]-4-[3-(trifluoromethyl)phenyl]piperidine;hydrochloride is C[C@@H](CS(C)(=O)=O)c1ccc(CN2CCC(c3cccc(C(F)(F)F)c3)CC2)cc1.Cl.
What is the InChIKey of 1-[[4-[(2R)-1-methylsulfonylpropan-2-yl]phenyl]methyl]-4-[3-(trifluoromethyl)phenyl]piperidine;hydrochloride?
The InChIKey is ABBIVWKJSARGEQ-LMOVPXPDSA-N. The full InChI is InChI=1S/C23H28F3NO2S.ClH/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;1H/t17-;/m0./s1.
What are the key properties of 1-[[4-[(2R)-1-methylsulfonylpropan-2-yl]phenyl]methyl]-4-[3-(trifluoromethyl)phenyl]piperidine;hydrochloride?
1-[[4-[(2R)-1-methylsulfonylpropan-2-yl]phenyl]methyl]-4-[3-(trifluoromethyl)phenyl]piperidine;hydrochloride has a molecular weight of 476.00 g/mol, XLogP of 5.65, 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;hydrochloride is sourced from PubChem (CID 159936565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).