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

C21H23F2NO2S — CID 25375021

IUPAC1-[(3S)-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-/m0/s1
InChIKeyZAQQOGJVGUSXIU-NRFANRHFSA-N
MW391.48 g/mol
LogP3.90
Rot. Bonds6

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

1-[(3S)-3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-2-phenylsulfanylethanone (PubChem CID 25375021) has the molecular formula C21H23F2NO2S and a molecular weight of 391.48 g/mol. Its IUPAC name is 1-[(3S)-3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-2-phenylsulfanylethanone.

Molecular Properties

Compound Name1-[(3S)-3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-2-phenylsulfanylethanone
PubChem CID25375021
Molecular FormulaC21H23F2NO2S
Molecular Weight391.48 g/mol
Exact Mass391.14
IUPAC Name1-[(3S)-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-/m0/s1
InChIKeyZAQQOGJVGUSXIU-NRFANRHFSA-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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-2-phenylsulfanylethanone?
The IUPAC name of 1-[(3S)-3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-2-phenylsulfanylethanone (CID 25375021) is 1-[(3S)-3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-2-phenylsulfanylethanone.
What is the SMILES notation for 1-[(3S)-3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-2-phenylsulfanylethanone?
The canonical SMILES for 1-[(3S)-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-[(3S)-3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-2-phenylsulfanylethanone?
The InChIKey is ZAQQOGJVGUSXIU-NRFANRHFSA-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-/m0/s1.
What are the key properties of 1-[(3S)-3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-2-phenylsulfanylethanone?
1-[(3S)-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-[(3S)-3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-2-phenylsulfanylethanone is sourced from PubChem (CID 25375021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).