1-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-phenylsulfanylethanone

C22H24F3NO2S — CID 26396935

IUPAC1-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-phenylsulfanylethanone
SMILESO=C(CSc1ccccc1)N1CCC(CO)(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H24F3NO2S/c23-22(24,25)18-6-4-5-17(13-18)14-21(16-27)9-11-26(12-10-21)20(28)15-29-19-7-2-1-3-8-19/h1-8,13,27H,9-12,14-16H2
InChIKeyATNDXQUNKUBWNX-UHFFFAOYSA-N
MW423.50 g/mol
LogP4.64
Rot. Bonds6

About 1-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-phenylsulfanylethanone

1-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-phenylsulfanylethanone (PubChem CID 26396935) has the molecular formula C22H24F3NO2S and a molecular weight of 423.50 g/mol. Its IUPAC name is 1-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-phenylsulfanylethanone.

Molecular Properties

Compound Name1-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-phenylsulfanylethanone
PubChem CID26396935
Molecular FormulaC22H24F3NO2S
Molecular Weight423.50 g/mol
Exact Mass423.15
IUPAC Name1-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-phenylsulfanylethanone
SMILESO=C(CSc1ccccc1)N1CCC(CO)(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H24F3NO2S/c23-22(24,25)18-6-4-5-17(13-18)14-21(16-27)9-11-26(12-10-21)20(28)15-29-19-7-2-1-3-8-19/h1-8,13,27H,9-12,14-16H2
InChIKeyATNDXQUNKUBWNX-UHFFFAOYSA-N
XLogP4.64
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-phenylsulfanylethanone?
The IUPAC name of 1-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-phenylsulfanylethanone (CID 26396935) is 1-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-phenylsulfanylethanone.
What is the SMILES notation for 1-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-phenylsulfanylethanone?
The canonical SMILES for 1-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-phenylsulfanylethanone is O=C(CSc1ccccc1)N1CCC(CO)(Cc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-phenylsulfanylethanone?
The InChIKey is ATNDXQUNKUBWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3NO2S/c23-22(24,25)18-6-4-5-17(13-18)14-21(16-27)9-11-26(12-10-21)20(28)15-29-19-7-2-1-3-8-19/h1-8,13,27H,9-12,14-16H2.
What are the key properties of 1-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-phenylsulfanylethanone?
1-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-phenylsulfanylethanone has a molecular weight of 423.50 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-phenylsulfanylethanone is sourced from PubChem (CID 26396935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).