(3R)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[(2-methylsulfonylethylamino)methyl]piperidin-2-one

C16H22F2N2O4S — CID 95216266

IUPAC(3R)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[(2-methylsulfonylethylamino)methyl]piperidin-2-one
SMILESCS(=O)(=O)CCNC[C@]1(O)CCCN(Cc2ccc(F)c(F)c2)C1=O
InChIInChI=1S/C16H22F2N2O4S/c1-25(23,24)8-6-19-11-16(22)5-2-7-20(15(16)21)10-12-3-4-13(17)14(18)9-12/h3-4,9,19,22H,2,5-8,10-11H2,1H3/t16-/m1/s1
InChIKeyHWNNGTGBPFRLBV-MRXNPFEDSA-N
MW376.43 g/mol
LogP0.45
Rot. Bonds7

About (3R)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[(2-methylsulfonylethylamino)methyl]piperidin-2-one

(3R)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[(2-methylsulfonylethylamino)methyl]piperidin-2-one (PubChem CID 95216266) has the molecular formula C16H22F2N2O4S and a molecular weight of 376.43 g/mol. Its IUPAC name is (3R)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[(2-methylsulfonylethylamino)methyl]piperidin-2-one.

Molecular Properties

Compound Name(3R)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[(2-methylsulfonylethylamino)methyl]piperidin-2-one
PubChem CID95216266
Molecular FormulaC16H22F2N2O4S
Molecular Weight376.43 g/mol
Exact Mass376.13
IUPAC Name(3R)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[(2-methylsulfonylethylamino)methyl]piperidin-2-one
SMILESCS(=O)(=O)CCNC[C@]1(O)CCCN(Cc2ccc(F)c(F)c2)C1=O
InChIInChI=1S/C16H22F2N2O4S/c1-25(23,24)8-6-19-11-16(22)5-2-7-20(15(16)21)10-12-3-4-13(17)14(18)9-12/h3-4,9,19,22H,2,5-8,10-11H2,1H3/t16-/m1/s1
InChIKeyHWNNGTGBPFRLBV-MRXNPFEDSA-N
XLogP0.45
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[(3S)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methylamino]ethyl]acetamide
CID 95190755
3-[(benzylamino)methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one
CID 45212933
(3S)-1-[(3,4-difluorophenyl)methyl]-3-[[(3-fluorophenyl)methylamino]methyl]-3-hydroxypiperidin-2-one
CID 42244126
(3S)-3-[(cyclohexylmethylamino)methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one
CID 42508110
(3R)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[[(2-methylphenyl)methylamino]methyl]piperidin-2-one
CID 42310833
(3S)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[[(1-methylpyrazol-4-yl)methylamino]methyl]piperidin-2-one
CID 42508145
(3S)-1-[(3,4-difluorophenyl)methyl]-3-[(1,3-dihydroxypropan-2-ylamino)methyl]-3-hydroxypiperidin-2-one
CID 95227354
(3S)-3-[(cyclobutylamino)methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one
CID 25378903
(3S)-3-[[(1-acetylpiperidin-4-yl)methylamino]methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one
CID 25493488
2-[[3-hydroxy-1-[(3-methylphenyl)methyl]-2-oxopiperidin-3-yl]methylamino]-N-methylethanesulfonamide
CID 56746440
(3R)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[(2-phenylpropan-2-ylamino)methyl]piperidin-2-one
CID 95200430
(3S)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[[2-hydroxyethyl(methyl)amino]methyl]piperidin-2-one
CID 95222588

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[(2-methylsulfonylethylamino)methyl]piperidin-2-one?
The IUPAC name of (3R)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[(2-methylsulfonylethylamino)methyl]piperidin-2-one (CID 95216266) is (3R)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[(2-methylsulfonylethylamino)methyl]piperidin-2-one.
What is the SMILES notation for (3R)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[(2-methylsulfonylethylamino)methyl]piperidin-2-one?
The canonical SMILES for (3R)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[(2-methylsulfonylethylamino)methyl]piperidin-2-one is CS(=O)(=O)CCNC[C@]1(O)CCCN(Cc2ccc(F)c(F)c2)C1=O.
What is the InChIKey of (3R)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[(2-methylsulfonylethylamino)methyl]piperidin-2-one?
The InChIKey is HWNNGTGBPFRLBV-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H22F2N2O4S/c1-25(23,24)8-6-19-11-16(22)5-2-7-20(15(16)21)10-12-3-4-13(17)14(18)9-12/h3-4,9,19,22H,2,5-8,10-11H2,1H3/t16-/m1/s1.
What are the key properties of (3R)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[(2-methylsulfonylethylamino)methyl]piperidin-2-one?
(3R)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[(2-methylsulfonylethylamino)methyl]piperidin-2-one has a molecular weight of 376.43 g/mol, XLogP of 0.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[(2-methylsulfonylethylamino)methyl]piperidin-2-one is sourced from PubChem (CID 95216266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).