(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(2-pyridin-3-ylethylamino)methyl]piperidin-2-one

C21H26FN3O3 — CID 95220202

IUPAC(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(2-pyridin-3-ylethylamino)methyl]piperidin-2-one
SMILESCOc1ccc(F)c(CN2CCC[C@](O)(CNCCc3cccnc3)C2=O)c1
InChIInChI=1S/C21H26FN3O3/c1-28-18-5-6-19(22)17(12-18)14-25-11-3-8-21(27,20(25)26)15-24-10-7-16-4-2-9-23-13-16/h2,4-6,9,12-13,24,27H,3,7-8,10-11,14-15H2,1H3/t21-/m0/s1
InChIKeyFYLLTGLWAZTYQT-NRFANRHFSA-N
MW387.46 g/mol
LogP1.92
Rot. Bonds8

About (3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(2-pyridin-3-ylethylamino)methyl]piperidin-2-one

(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(2-pyridin-3-ylethylamino)methyl]piperidin-2-one (PubChem CID 95220202) has the molecular formula C21H26FN3O3 and a molecular weight of 387.46 g/mol. Its IUPAC name is (3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(2-pyridin-3-ylethylamino)methyl]piperidin-2-one.

Molecular Properties

Compound Name(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(2-pyridin-3-ylethylamino)methyl]piperidin-2-one
PubChem CID95220202
Molecular FormulaC21H26FN3O3
Molecular Weight387.46 g/mol
Exact Mass387.20
IUPAC Name(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(2-pyridin-3-ylethylamino)methyl]piperidin-2-one
SMILESCOc1ccc(F)c(CN2CCC[C@](O)(CNCCc3cccnc3)C2=O)c1
InChIInChI=1S/C21H26FN3O3/c1-28-18-5-6-19(22)17(12-18)14-25-11-3-8-21(27,20(25)26)15-24-10-7-16-4-2-9-23-13-16/h2,4-6,9,12-13,24,27H,3,7-8,10-11,14-15H2,1H3/t21-/m0/s1
InChIKeyFYLLTGLWAZTYQT-NRFANRHFSA-N
XLogP1.92
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(2-pyridin-3-ylethylamino)methyl]piperidin-2-one with MolForge

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Related Compounds

1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(2-pyridin-3-ylethylamino)methyl]piperidin-2-one
CID 56748883
(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(2-phenylethylamino)methyl]piperidin-2-one
CID 95553831
1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(2-hydroxyethylamino)methyl]piperidin-2-one
CID 56706258
(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-(propylaminomethyl)piperidin-2-one
CID 95213366
1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[2-(methylamino)ethylamino]methyl]piperidin-2-one;dihydrochloride
CID 154887095
(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]piperidin-2-one
CID 95221796
(3R)-3-(butylaminomethyl)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
CID 95198141
(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]methyl]piperidin-2-one
CID 95216690
1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(2-piperidin-1-ylethylamino)methyl]piperidin-2-one
CID 56708991
3-[[(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methylamino]propanamide
CID 95200120
3-[[(3R)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methylamino]propanamide
CID 95200121
3-[(2,2-dimethylpropylamino)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxypiperidin-2-one
CID 56748993

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(2-pyridin-3-ylethylamino)methyl]piperidin-2-one?
The IUPAC name of (3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(2-pyridin-3-ylethylamino)methyl]piperidin-2-one (CID 95220202) is (3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(2-pyridin-3-ylethylamino)methyl]piperidin-2-one.
What is the SMILES notation for (3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(2-pyridin-3-ylethylamino)methyl]piperidin-2-one?
The canonical SMILES for (3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(2-pyridin-3-ylethylamino)methyl]piperidin-2-one is COc1ccc(F)c(CN2CCC[C@](O)(CNCCc3cccnc3)C2=O)c1.
What is the InChIKey of (3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(2-pyridin-3-ylethylamino)methyl]piperidin-2-one?
The InChIKey is FYLLTGLWAZTYQT-NRFANRHFSA-N. The full InChI is InChI=1S/C21H26FN3O3/c1-28-18-5-6-19(22)17(12-18)14-25-11-3-8-21(27,20(25)26)15-24-10-7-16-4-2-9-23-13-16/h2,4-6,9,12-13,24,27H,3,7-8,10-11,14-15H2,1H3/t21-/m0/s1.
What are the key properties of (3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(2-pyridin-3-ylethylamino)methyl]piperidin-2-one?
(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(2-pyridin-3-ylethylamino)methyl]piperidin-2-one has a molecular weight of 387.46 g/mol, XLogP of 1.92, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-3-[(2-pyridin-3-ylethylamino)methyl]piperidin-2-one is sourced from PubChem (CID 95220202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).