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

C20H22F3NO2S — CID 25381639

IUPAC1-[4-(hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-thiophen-3-ylethanone
SMILESO=C(Cc1ccsc1)N1CCC(CO)(Cc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C20H22F3NO2S/c21-20(22,23)17-4-2-1-3-16(17)12-19(14-25)6-8-24(9-7-19)18(26)11-15-5-10-27-13-15/h1-5,10,13,25H,6-9,11-12,14H2
InChIKeyXJKLBFVUWSOVJZ-UHFFFAOYSA-N
MW397.46 g/mol
LogP4.15
Rot. Bonds5

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

1-[4-(hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-thiophen-3-ylethanone (PubChem CID 25381639) has the molecular formula C20H22F3NO2S and a molecular weight of 397.46 g/mol. Its IUPAC name is 1-[4-(hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-thiophen-3-ylethanone.

Molecular Properties

Compound Name1-[4-(hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-thiophen-3-ylethanone
PubChem CID25381639
Molecular FormulaC20H22F3NO2S
Molecular Weight397.46 g/mol
Exact Mass397.13
IUPAC Name1-[4-(hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-thiophen-3-ylethanone
SMILESO=C(Cc1ccsc1)N1CCC(CO)(Cc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C20H22F3NO2S/c21-20(22,23)17-4-2-1-3-16(17)12-19(14-25)6-8-24(9-7-19)18(26)11-15-5-10-27-13-15/h1-5,10,13,25H,6-9,11-12,14H2
InChIKeyXJKLBFVUWSOVJZ-UHFFFAOYSA-N
XLogP4.15
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[4-(hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-thiophen-3-ylethanone with MolForge

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Related Compounds

(3-Methylol-3-phenethyl-piperidino)-(2-thienyl)methanone
CID 24816681
{4-Benzyl-1-[(3-methyl-2-thienyl)carbonyl]piperidin-4-yl}methanol
CID 16188737
{3-Benzyl-1-[(3-methyl-2-thienyl)carbonyl]-3-piperidinyl}methanol
CID 24790078
[3-(2-Fluorobenzyl)-3-methylol-piperidino]-(3-methyl-2-thienyl)methanone
CID 24818922
4-Phenyl-1-(3-thiophen-3-ylpropanoyl)piperidine-4-carboxylic acid
CID 75413680
{1-[(3-Methyl-2-thienyl)carbonyl]-4-[3-(trifluoromethyl)benzyl]-4-piperidinyl}methanol
CID 42305859
{1-(3-Thienylsulfonyl)-4-[2-(trifluoromethyl)benzyl]-4-piperidinyl}methanol
CID 42395202
1-[4-[(4-Fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 72041389
1-Methyl-4-[3-[2-(trifluoromethyl)phenyl]thiophen-2-yl]piperidine-4-carboxylic acid
CID 20343986
{1-[(Phenylthio)acetyl]-4-[2-(trifluoromethyl)benzyl]-4-piperidinyl}methanol
CID 25491446
{1-[4-(2-Thienyl)butanoyl]-4-[2-(trifluoromethyl)benzyl]-4-piperidinyl}methanol
CID 28133562
[(3R)-3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 42305831

Frequently Asked Questions

What is the IUPAC name of 1-[4-(hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-thiophen-3-ylethanone?
The IUPAC name of 1-[4-(hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-thiophen-3-ylethanone (CID 25381639) is 1-[4-(hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-thiophen-3-ylethanone.
What is the SMILES notation for 1-[4-(hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-thiophen-3-ylethanone?
The canonical SMILES for 1-[4-(hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-thiophen-3-ylethanone is O=C(Cc1ccsc1)N1CCC(CO)(Cc2ccccc2C(F)(F)F)CC1.
What is the InChIKey of 1-[4-(hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-thiophen-3-ylethanone?
The InChIKey is XJKLBFVUWSOVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3NO2S/c21-20(22,23)17-4-2-1-3-16(17)12-19(14-25)6-8-24(9-7-19)18(26)11-15-5-10-27-13-15/h1-5,10,13,25H,6-9,11-12,14H2.
What are the key properties of 1-[4-(hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-thiophen-3-ylethanone?
1-[4-(hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]-2-thiophen-3-ylethanone has a molecular weight of 397.46 g/mol, XLogP of 4.15, 5 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-thiophen-3-ylethanone is sourced from PubChem (CID 25381639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).