1-[(3R)-3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-2-phenylsulfanylethanone

C21H23F2NO2S — CID 25375017

IUPAC1-[(3R)-3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-2-phenylsulfanylethanone
SMILESO=C(CSc1ccccc1)N1CCC[C@@](CO)(Cc2ccc(F)cc2F)C1
InChIInChI=1S/C21H23F2NO2S/c22-17-8-7-16(19(23)11-17)12-21(15-25)9-4-10-24(14-21)20(26)13-27-18-5-2-1-3-6-18/h1-3,5-8,11,25H,4,9-10,12-15H2/t21-/m1/s1
InChIKeyZAQQOGJVGUSXIU-OAQYLSRUSA-N
MW391.48 g/mol
LogP3.90
Rot. Bonds6

About 1-[(3R)-3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-2-phenylsulfanylethanone

1-[(3R)-3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-2-phenylsulfanylethanone (PubChem CID 25375017) has the molecular formula C21H23F2NO2S and a molecular weight of 391.48 g/mol. Its IUPAC name is 1-[(3R)-3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-2-phenylsulfanylethanone.

Molecular Properties

Compound Name1-[(3R)-3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-2-phenylsulfanylethanone
PubChem CID25375017
Molecular FormulaC21H23F2NO2S
Molecular Weight391.48 g/mol
Exact Mass391.14
IUPAC Name1-[(3R)-3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-2-phenylsulfanylethanone
SMILESO=C(CSc1ccccc1)N1CCC[C@@](CO)(Cc2ccc(F)cc2F)C1
InChIInChI=1S/C21H23F2NO2S/c22-17-8-7-16(19(23)11-17)12-21(15-25)9-4-10-24(14-21)20(26)13-27-18-5-2-1-3-6-18/h1-3,5-8,11,25H,4,9-10,12-15H2/t21-/m1/s1
InChIKeyZAQQOGJVGUSXIU-OAQYLSRUSA-N
XLogP3.90
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(3R)-3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)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-Fluorobenzyl)-1-[3-(methylthio)propyl]piperidin-3-yl}methanol
CID 23723791
[1-(3-Butenoyl)-3-(2,4-difluorobenzyl)-3-piperidinyl]methanol
CID 23724064
[1-[(Methylthio)acetyl]-3-(3-phenylpropyl)-3-piperidinyl]methanol
CID 23723205
[1-[3-(Methylthio)propanoyl]-3-(3-phenylpropyl)-3-piperidinyl]methanol
CID 23723298
{3-(4-Fluorobenzyl)-1-[3-(methylthio)propyl]-3-piperidinyl}methanol
CID 23723821
{3-(2-Methylbenzyl)-1-[(methylthio)acetyl]piperidin-3-yl}methanol
CID 16189224
{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
[(2R,3S)-3-(2,5-difluorophenyl)-2-methyl-3-(4-methylphenyl)sulfonylpropyl] 4-(2-hydroxyethyl)piperidine-1-carboxylate
CID 142263440
[(3R)-3-[(4-fluorophenyl)methyl]-1-(3-methylsulfanylpropyl)piperidin-3-yl]methanol
CID 25325371
[(3S)-3-[(4-fluorophenyl)methyl]-1-(3-methylsulfanylpropyl)piperidin-3-yl]methanol
CID 25325373
1-[(3S)-3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-2-phenylsulfanylethanone
CID 25375021

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-2-phenylsulfanylethanone?
The IUPAC name of 1-[(3R)-3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-2-phenylsulfanylethanone (CID 25375017) is 1-[(3R)-3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-2-phenylsulfanylethanone.
What is the SMILES notation for 1-[(3R)-3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-2-phenylsulfanylethanone?
The canonical SMILES for 1-[(3R)-3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-2-phenylsulfanylethanone is O=C(CSc1ccccc1)N1CCC[C@@](CO)(Cc2ccc(F)cc2F)C1.
What is the InChIKey of 1-[(3R)-3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-2-phenylsulfanylethanone?
The InChIKey is ZAQQOGJVGUSXIU-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H23F2NO2S/c22-17-8-7-16(19(23)11-17)12-21(15-25)9-4-10-24(14-21)20(26)13-27-18-5-2-1-3-6-18/h1-3,5-8,11,25H,4,9-10,12-15H2/t21-/m1/s1.
What are the key properties of 1-[(3R)-3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-2-phenylsulfanylethanone?
1-[(3R)-3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-2-phenylsulfanylethanone has a molecular weight of 391.48 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-2-phenylsulfanylethanone is sourced from PubChem (CID 25375017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).