(4S,5R)-4-(4-fluorophenyl)-3-(iminomethylidene)-5-pyridin-1-ium-1-ylpiperidine-2,6-dione

C17H13FN3O2+ — CID 176522841

IUPAC(4S,5R)-4-(4-fluorophenyl)-3-(iminomethylidene)-5-pyridin-1-ium-1-ylpiperidine-2,6-dione
SMILESN=C=C1C(=O)NC(=O)[C@H]([n+]2ccccc2)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C17H12FN3O2/c18-12-6-4-11(5-7-12)14-13(10-19)16(22)20-17(23)15(14)21-8-2-1-3-9-21/h1-9,14-15,19H/p+1/t14-,15+/m0/s1
InChIKeyPBBYWFAIMHYWIN-LSDHHAIUSA-O
MW310.31 g/mol
LogP1.27
Rot. Bonds2

About (4S,5R)-4-(4-fluorophenyl)-3-(iminomethylidene)-5-pyridin-1-ium-1-ylpiperidine-2,6-dione

(4S,5R)-4-(4-fluorophenyl)-3-(iminomethylidene)-5-pyridin-1-ium-1-ylpiperidine-2,6-dione (PubChem CID 176522841) has the molecular formula C17H13FN3O2+ and a molecular weight of 310.31 g/mol. Its IUPAC name is (4S,5R)-4-(4-fluorophenyl)-3-(iminomethylidene)-5-pyridin-1-ium-1-ylpiperidine-2,6-dione.

Molecular Properties

Compound Name(4S,5R)-4-(4-fluorophenyl)-3-(iminomethylidene)-5-pyridin-1-ium-1-ylpiperidine-2,6-dione
PubChem CID176522841
Molecular FormulaC17H13FN3O2+
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Name(4S,5R)-4-(4-fluorophenyl)-3-(iminomethylidene)-5-pyridin-1-ium-1-ylpiperidine-2,6-dione
SMILESN=C=C1C(=O)NC(=O)[C@H]([n+]2ccccc2)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C17H12FN3O2/c18-12-6-4-11(5-7-12)14-13(10-19)16(22)20-17(23)15(14)21-8-2-1-3-9-21/h1-9,14-15,19H/p+1/t14-,15+/m0/s1
InChIKeyPBBYWFAIMHYWIN-LSDHHAIUSA-O
XLogP1.27
TPSA73.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(4S,5R)-4-(2-fluorophenyl)-3-(iminomethylidene)-5-pyridin-1-ium-1-ylpiperidine-2,6-dione
CID 176522839
(4S,5R)-3-(iminomethylidene)-4-(1-methylpyridin-1-ium-3-yl)-5-pyridin-1-ium-1-ylpiperidine-2,6-dione
CID 176522837
[4-(4-fluorophenyl)-6-oxo-5-pyridin-1-ium-1-yl-2-sulfanylidenepiperidin-3-ylidene]methylideneazanide
CID 135461591
[(4R,5S)-2,6-dioxo-4-phenyl-5-pyridin-1-ium-1-ylpiperidin-3-ylidene]methylideneazanide
CID 14511741
(3R,4S)-4-(4-bromophenyl)-5-(iminomethylidene)-3-pyridin-1-ium-1-yl-6-sulfanylidenepiperidin-2-one
CID 176522848
(3S)-4-(3-bromo-4-fluorophenyl)-5-(iminomethylidene)-3-pyridin-1-ium-1-yl-6-sulfanylidenepiperidin-2-one
CID 176539257
[(4S,5R)-2,6-dioxo-4-(4-phenoxyphenyl)-5-pyridin-1-ium-1-ylpiperidin-3-ylidene]methylideneazanide
CID 87942732
(3R,4S)-4-(4-fluorophenyl)-5-(iminomethylidene)-3-(4-pyridin-4-ylpyridin-1-ium-1-yl)-6-sulfanylidenepiperidin-2-one
CID 176518450
4-(4-fluorophenyl)-5-(iminomethylidene)-3-(4-pyridin-4-ylpyridin-1-ium-1-yl)-6-sulfanylidenepiperidin-2-one
CID 176518452
(4R,5S)-4-(4-hydroxyphenyl)-3-(iminomethylidene)-5-pyridin-1-ium-1-ylpiperidine-2,6-dithione
CID 176543267
[(4R,5S)-4-(2-methylphenyl)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidin-3-ylidene]methylideneazanide
CID 135001482
(3S,4R)-4-(4-chlorophenyl)-6-hydroxy-2-oxo-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 14667101

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-(4-fluorophenyl)-3-(iminomethylidene)-5-pyridin-1-ium-1-ylpiperidine-2,6-dione?
The IUPAC name of (4S,5R)-4-(4-fluorophenyl)-3-(iminomethylidene)-5-pyridin-1-ium-1-ylpiperidine-2,6-dione (CID 176522841) is (4S,5R)-4-(4-fluorophenyl)-3-(iminomethylidene)-5-pyridin-1-ium-1-ylpiperidine-2,6-dione.
What is the SMILES notation for (4S,5R)-4-(4-fluorophenyl)-3-(iminomethylidene)-5-pyridin-1-ium-1-ylpiperidine-2,6-dione?
The canonical SMILES for (4S,5R)-4-(4-fluorophenyl)-3-(iminomethylidene)-5-pyridin-1-ium-1-ylpiperidine-2,6-dione is N=C=C1C(=O)NC(=O)[C@H]([n+]2ccccc2)[C@H]1c1ccc(F)cc1.
What is the InChIKey of (4S,5R)-4-(4-fluorophenyl)-3-(iminomethylidene)-5-pyridin-1-ium-1-ylpiperidine-2,6-dione?
The InChIKey is PBBYWFAIMHYWIN-LSDHHAIUSA-O. The full InChI is InChI=1S/C17H12FN3O2/c18-12-6-4-11(5-7-12)14-13(10-19)16(22)20-17(23)15(14)21-8-2-1-3-9-21/h1-9,14-15,19H/p+1/t14-,15+/m0/s1.
What are the key properties of (4S,5R)-4-(4-fluorophenyl)-3-(iminomethylidene)-5-pyridin-1-ium-1-ylpiperidine-2,6-dione?
(4S,5R)-4-(4-fluorophenyl)-3-(iminomethylidene)-5-pyridin-1-ium-1-ylpiperidine-2,6-dione has a molecular weight of 310.31 g/mol, XLogP of 1.27, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-(4-fluorophenyl)-3-(iminomethylidene)-5-pyridin-1-ium-1-ylpiperidine-2,6-dione is sourced from PubChem (CID 176522841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).