1-[4-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]sulfonylphenyl]ethanone

C22H24F3NO4S — CID 26329230

IUPAC1-[4-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCC(CO)(Cc3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C22H24F3NO4S/c1-16(28)18-5-7-20(8-6-18)31(29,30)26-11-9-21(15-27,10-12-26)14-17-3-2-4-19(13-17)22(23,24)25/h2-8,13,27H,9-12,14-15H2,1H3
InChIKeyXMHRWZHYLWGJNR-UHFFFAOYSA-N
MW455.50 g/mol
LogP3.91
Rot. Bonds6

About 1-[4-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]sulfonylphenyl]ethanone

1-[4-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]sulfonylphenyl]ethanone (PubChem CID 26329230) has the molecular formula C22H24F3NO4S and a molecular weight of 455.50 g/mol. Its IUPAC name is 1-[4-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]sulfonylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]sulfonylphenyl]ethanone
PubChem CID26329230
Molecular FormulaC22H24F3NO4S
Molecular Weight455.50 g/mol
Exact Mass455.14
IUPAC Name1-[4-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCC(CO)(Cc3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C22H24F3NO4S/c1-16(28)18-5-7-20(8-6-18)31(29,30)26-11-9-21(15-27,10-12-26)14-17-3-2-4-19(13-17)22(23,24)25/h2-8,13,27H,9-12,14-15H2,1H3
InChIKeyXMHRWZHYLWGJNR-UHFFFAOYSA-N
XLogP3.91
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]sulfonylphenyl]ethanone?
The IUPAC name of 1-[4-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]sulfonylphenyl]ethanone (CID 26329230) is 1-[4-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]sulfonylphenyl]ethanone.
What is the SMILES notation for 1-[4-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]sulfonylphenyl]ethanone?
The canonical SMILES for 1-[4-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]sulfonylphenyl]ethanone is CC(=O)c1ccc(S(=O)(=O)N2CCC(CO)(Cc3cccc(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of 1-[4-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]sulfonylphenyl]ethanone?
The InChIKey is XMHRWZHYLWGJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3NO4S/c1-16(28)18-5-7-20(8-6-18)31(29,30)26-11-9-21(15-27,10-12-26)14-17-3-2-4-19(13-17)22(23,24)25/h2-8,13,27H,9-12,14-15H2,1H3.
What are the key properties of 1-[4-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]sulfonylphenyl]ethanone?
1-[4-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]sulfonylphenyl]ethanone has a molecular weight of 455.50 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]sulfonylphenyl]ethanone is sourced from PubChem (CID 26329230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).