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

C22H24F3NO2S — CID 25491446

IUPAC1-[4-(hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-phenylsulfanylethanone
SMILESO=C(CSc1ccccc1)N1CCC(CO)(Cc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C22H24F3NO2S/c23-22(24,25)19-9-5-4-6-17(19)14-21(16-27)10-12-26(13-11-21)20(28)15-29-18-7-2-1-3-8-18/h1-9,27H,10-16H2
InChIKeyBMQXYGVDOXVYFI-UHFFFAOYSA-N
MW423.50 g/mol
LogP4.64
Rot. Bonds6

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

1-[4-(hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-phenylsulfanylethanone (PubChem CID 25491446) has the molecular formula C22H24F3NO2S and a molecular weight of 423.50 g/mol. Its IUPAC name is 1-[4-(hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-phenylsulfanylethanone.

Molecular Properties

Compound Name1-[4-(hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-phenylsulfanylethanone
PubChem CID25491446
Molecular FormulaC22H24F3NO2S
Molecular Weight423.50 g/mol
Exact Mass423.15
IUPAC Name1-[4-(hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-phenylsulfanylethanone
SMILESO=C(CSc1ccccc1)N1CCC(CO)(Cc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C22H24F3NO2S/c23-22(24,25)19-9-5-4-6-17(19)14-21(16-27)10-12-26(13-11-21)20(28)15-29-18-7-2-1-3-8-18/h1-9,27H,10-16H2
InChIKeyBMQXYGVDOXVYFI-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

Analyze 1-[4-(hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-phenylsulfanylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

{3-(2-Methylbenzyl)-1-[(methylthio)acetyl]piperidin-3-yl}methanol
CID 16189224
{1-(3-Thienylacetyl)-4-[2-(trifluoromethyl)benzyl]-4-piperidinyl}methanol
CID 25381639
[1-(Thian-4-yl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol
CID 29024230
1-[4-(Hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-methylsulfanylethanone
CID 29088811
[1-(3-Methylsulfanylpropyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol
CID 29149934
{3-(2,4-Difluorobenzyl)-1-[(phenylthio)acetyl]-3-piperidinyl}methanol
CID 45212706
2,2,2-Trifluoro-1-[4-[[4-(2-hydroxyethylsulfanyl)phenyl]methyl]piperidin-1-yl]ethanone
CID 85957837
1-[(3R)-3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-2-phenylsulfanylethanone
CID 25375017
1-[(3S)-3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-2-phenylsulfanylethanone
CID 25375021
[1-[(2R)-1-methylsulfanylpropan-2-yl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol
CID 25455783
[1-[(2S)-1-methylsulfanylpropan-2-yl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol
CID 25455787
{1-[(Phenylthio)acetyl]-4-[3-(trifluoromethyl)benzyl]-4-piperidinyl}methanol
CID 26396935

Frequently Asked Questions

What is the IUPAC name of 1-[4-(hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-phenylsulfanylethanone?
The IUPAC name of 1-[4-(hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-phenylsulfanylethanone (CID 25491446) is 1-[4-(hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-phenylsulfanylethanone.
What is the SMILES notation for 1-[4-(hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-phenylsulfanylethanone?
The canonical SMILES for 1-[4-(hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-phenylsulfanylethanone is O=C(CSc1ccccc1)N1CCC(CO)(Cc2ccccc2C(F)(F)F)CC1.
What is the InChIKey of 1-[4-(hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-phenylsulfanylethanone?
The InChIKey is BMQXYGVDOXVYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3NO2S/c23-22(24,25)19-9-5-4-6-17(19)14-21(16-27)10-12-26(13-11-21)20(28)15-29-18-7-2-1-3-8-18/h1-9,27H,10-16H2.
What are the key properties of 1-[4-(hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-phenylsulfanylethanone?
1-[4-(hydroxymethyl)-4-[[2-(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-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-phenylsulfanylethanone is sourced from PubChem (CID 25491446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).