N-[2-[[(3S)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methylamino]ethyl]acetamide

C17H23F2N3O3 — CID 95190755

IUPACN-[2-[[(3S)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methylamino]ethyl]acetamide
SMILESCC(=O)NCCNC[C@@]1(O)CCCN(Cc2ccc(F)c(F)c2)C1=O
InChIInChI=1S/C17H23F2N3O3/c1-12(23)21-7-6-20-11-17(25)5-2-8-22(16(17)24)10-13-3-4-14(18)15(19)9-13/h3-4,9,20,25H,2,5-8,10-11H2,1H3,(H,21,23)/t17-/m0/s1
InChIKeyBBCOLEKCOPCFKM-KRWDZBQOSA-N
MW355.39 g/mol
LogP0.54
Rot. Bonds7

About N-[2-[[(3S)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methylamino]ethyl]acetamide

N-[2-[[(3S)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methylamino]ethyl]acetamide (PubChem CID 95190755) has the molecular formula C17H23F2N3O3 and a molecular weight of 355.39 g/mol. Its IUPAC name is N-[2-[[(3S)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methylamino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[(3S)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methylamino]ethyl]acetamide
PubChem CID95190755
Molecular FormulaC17H23F2N3O3
Molecular Weight355.39 g/mol
Exact Mass355.17
IUPAC NameN-[2-[[(3S)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methylamino]ethyl]acetamide
SMILESCC(=O)NCCNC[C@@]1(O)CCCN(Cc2ccc(F)c(F)c2)C1=O
InChIInChI=1S/C17H23F2N3O3/c1-12(23)21-7-6-20-11-17(25)5-2-8-22(16(17)24)10-13-3-4-14(18)15(19)9-13/h3-4,9,20,25H,2,5-8,10-11H2,1H3,(H,21,23)/t17-/m0/s1
InChIKeyBBCOLEKCOPCFKM-KRWDZBQOSA-N
XLogP0.54
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[(2-methylsulfonylethylamino)methyl]piperidin-2-one
CID 95216266
3-[(benzylamino)methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one
CID 45212933
(3S)-3-[[(1-acetylpiperidin-4-yl)methylamino]methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one
CID 25493488
(3S)-3-[(cyclohexylmethylamino)methyl]-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one
CID 42508110
(3S)-1-[(3,4-difluorophenyl)methyl]-3-[[(3-fluorophenyl)methylamino]methyl]-3-hydroxypiperidin-2-one
CID 42244126
(3S)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-[[(1-methylpyrazol-4-yl)methylamino]methyl]piperidin-2-one
CID 42508145
(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-[(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
(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
(3R)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-(piperidin-1-ylmethyl)piperidin-2-one
CID 25294220

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3S)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methylamino]ethyl]acetamide?
The IUPAC name of N-[2-[[(3S)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methylamino]ethyl]acetamide (CID 95190755) is N-[2-[[(3S)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methylamino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[(3S)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methylamino]ethyl]acetamide?
The canonical SMILES for N-[2-[[(3S)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methylamino]ethyl]acetamide is CC(=O)NCCNC[C@@]1(O)CCCN(Cc2ccc(F)c(F)c2)C1=O.
What is the InChIKey of N-[2-[[(3S)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methylamino]ethyl]acetamide?
The InChIKey is BBCOLEKCOPCFKM-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H23F2N3O3/c1-12(23)21-7-6-20-11-17(25)5-2-8-22(16(17)24)10-13-3-4-14(18)15(19)9-13/h3-4,9,20,25H,2,5-8,10-11H2,1H3,(H,21,23)/t17-/m0/s1.
What are the key properties of N-[2-[[(3S)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methylamino]ethyl]acetamide?
N-[2-[[(3S)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methylamino]ethyl]acetamide has a molecular weight of 355.39 g/mol, XLogP of 0.54, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(3S)-1-[(3,4-difluorophenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methylamino]ethyl]acetamide is sourced from PubChem (CID 95190755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).