4-[4-(2,4-dichlorophenyl)phenyl]sulfonyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine

C25H22Cl2F3NO2S — CID 24731022

IUPAC4-[4-(2,4-dichlorophenyl)phenyl]sulfonyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine
SMILESO=S(=O)(c1ccc(-c2ccc(Cl)cc2Cl)cc1)C1CCN(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C25H22Cl2F3NO2S/c26-20-6-9-23(24(27)15-20)18-4-7-21(8-5-18)34(32,33)22-10-12-31(13-11-22)16-17-2-1-3-19(14-17)25(28,29)30/h1-9,14-15,22H,10-13,16H2
InChIKeyBGUVDFDRTODINL-UHFFFAOYSA-N
MW528.42 g/mol
LogP7.12
Rot. Bonds5

About 4-[4-(2,4-dichlorophenyl)phenyl]sulfonyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine

4-[4-(2,4-dichlorophenyl)phenyl]sulfonyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine (PubChem CID 24731022) has the molecular formula C25H22Cl2F3NO2S and a molecular weight of 528.42 g/mol. Its IUPAC name is 4-[4-(2,4-dichlorophenyl)phenyl]sulfonyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine.

Molecular Properties

Compound Name4-[4-(2,4-dichlorophenyl)phenyl]sulfonyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine
PubChem CID24731022
Molecular FormulaC25H22Cl2F3NO2S
Molecular Weight528.42 g/mol
Exact Mass527.07
IUPAC Name4-[4-(2,4-dichlorophenyl)phenyl]sulfonyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine
SMILESO=S(=O)(c1ccc(-c2ccc(Cl)cc2Cl)cc1)C1CCN(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C25H22Cl2F3NO2S/c26-20-6-9-23(24(27)15-20)18-4-7-21(8-5-18)34(32,33)22-10-12-31(13-11-22)16-17-2-1-3-19(14-17)25(28,29)30/h1-9,14-15,22H,10-13,16H2
InChIKeyBGUVDFDRTODINL-UHFFFAOYSA-N
XLogP7.12
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.42
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-thiophen-2-ylphenyl)sulfonyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine
CID 24730894
1-[(4-chlorophenyl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 22195771
4-bromo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine
CID 80679005
[5-(2,4-dichlorophenyl)-1,2-oxazol-3-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329665
1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 18093901
1-naphthalen-2-ylsulfonyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 17023784
4-(4-methoxyphenyl)sulfonyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine
CID 90592055
2,4-dichloro-1-[4-(trifluoromethyl)phenyl]benzene
CID 54501466
3-bromo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine
CID 80677072
3-[4-(methylsulfamoyl)phenyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]propanamide
CID 55945493
1-[3-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 18761081
1-[(4-chlorophenyl)sulfonylmethyl]-3-(trifluoromethyl)benzene
CID 2803725

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,4-dichlorophenyl)phenyl]sulfonyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine?
The IUPAC name of 4-[4-(2,4-dichlorophenyl)phenyl]sulfonyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine (CID 24731022) is 4-[4-(2,4-dichlorophenyl)phenyl]sulfonyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine.
What is the SMILES notation for 4-[4-(2,4-dichlorophenyl)phenyl]sulfonyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine?
The canonical SMILES for 4-[4-(2,4-dichlorophenyl)phenyl]sulfonyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine is O=S(=O)(c1ccc(-c2ccc(Cl)cc2Cl)cc1)C1CCN(Cc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 4-[4-(2,4-dichlorophenyl)phenyl]sulfonyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine?
The InChIKey is BGUVDFDRTODINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2F3NO2S/c26-20-6-9-23(24(27)15-20)18-4-7-21(8-5-18)34(32,33)22-10-12-31(13-11-22)16-17-2-1-3-19(14-17)25(28,29)30/h1-9,14-15,22H,10-13,16H2.
What are the key properties of 4-[4-(2,4-dichlorophenyl)phenyl]sulfonyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine?
4-[4-(2,4-dichlorophenyl)phenyl]sulfonyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine has a molecular weight of 528.42 g/mol, XLogP of 7.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,4-dichlorophenyl)phenyl]sulfonyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine is sourced from PubChem (CID 24731022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).