1-[2-(4-fluorophenyl)-2-oxoethyl]-N-(2-hydroxyethyl)pyridin-1-ium-4-carboxamide

C16H16FN2O3+ — CID 3330637

IUPAC1-[2-(4-fluorophenyl)-2-oxoethyl]-N-(2-hydroxyethyl)pyridin-1-ium-4-carboxamide
SMILESO=C(C[n+]1ccc(C(=O)NCCO)cc1)c1ccc(F)cc1
InChIInChI=1S/C16H15FN2O3/c17-14-3-1-12(2-4-14)15(21)11-19-8-5-13(6-9-19)16(22)18-7-10-20/h1-6,8-9,20H,7,10-11H2/p+1
InChIKeyJUJAVVTWBUZRCG-UHFFFAOYSA-O
MW303.31 g/mol
LogP0.72
Rot. Bonds6

About 1-[2-(4-fluorophenyl)-2-oxoethyl]-N-(2-hydroxyethyl)pyridin-1-ium-4-carboxamide

1-[2-(4-fluorophenyl)-2-oxoethyl]-N-(2-hydroxyethyl)pyridin-1-ium-4-carboxamide (PubChem CID 3330637) has the molecular formula C16H16FN2O3+ and a molecular weight of 303.31 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)-2-oxoethyl]-N-(2-hydroxyethyl)pyridin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)-2-oxoethyl]-N-(2-hydroxyethyl)pyridin-1-ium-4-carboxamide
PubChem CID3330637
Molecular FormulaC16H16FN2O3+
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Name1-[2-(4-fluorophenyl)-2-oxoethyl]-N-(2-hydroxyethyl)pyridin-1-ium-4-carboxamide
SMILESO=C(C[n+]1ccc(C(=O)NCCO)cc1)c1ccc(F)cc1
InChIInChI=1S/C16H15FN2O3/c17-14-3-1-12(2-4-14)15(21)11-19-8-5-13(6-9-19)16(22)18-7-10-20/h1-6,8-9,20H,7,10-11H2/p+1
InChIKeyJUJAVVTWBUZRCG-UHFFFAOYSA-O
XLogP0.72
TPSA70.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-chlorophenyl)-2-oxoethyl]-N-(2-hydroxyethyl)pyridin-1-ium-4-carboxamide
CID 2313031
2-(4-acetylpyridin-1-ium-1-yl)-1-(4-fluorophenyl)ethanone
CID 5074635
2-amino-1-[1-[2-(4-fluorophenyl)-2-oxoethyl]pyridin-1-ium-4-yl]ethanone
CID 170860197
2-(4-aminopyridin-1-ium-1-yl)-1-(4-fluorophenyl)ethanone
CID 174231210
4-fluoro-N-[3-[(4-fluorobenzoyl)amino]propyl]benzamide
CID 2841750
4-fluoro-N-(5-hydroxypentyl)benzamide
CID 107317186
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-(4-fluorophenyl)ethanone
CID 8865368
4-fluoro-N-(2-fluoroethyl)benzamide
CID 130478179
ethyl 1-[2-(4-fluorophenyl)-2-oxoethyl]pyridin-1-ium-4-carboxylate chloride
CID 82018166
1-(4-fluorophenyl)-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone;hydrobromide
CID 126957097
3-[(4-fluorobenzoyl)amino]-N-(2-hydroxyethyl)benzamide
CID 110888564
1-[2-(4-bromophenyl)-2-oxoethyl]pyridin-1-ium-4-carbohydrazide
CID 100818903

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)-2-oxoethyl]-N-(2-hydroxyethyl)pyridin-1-ium-4-carboxamide?
The IUPAC name of 1-[2-(4-fluorophenyl)-2-oxoethyl]-N-(2-hydroxyethyl)pyridin-1-ium-4-carboxamide (CID 3330637) is 1-[2-(4-fluorophenyl)-2-oxoethyl]-N-(2-hydroxyethyl)pyridin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[2-(4-fluorophenyl)-2-oxoethyl]-N-(2-hydroxyethyl)pyridin-1-ium-4-carboxamide?
The canonical SMILES for 1-[2-(4-fluorophenyl)-2-oxoethyl]-N-(2-hydroxyethyl)pyridin-1-ium-4-carboxamide is O=C(C[n+]1ccc(C(=O)NCCO)cc1)c1ccc(F)cc1.
What is the InChIKey of 1-[2-(4-fluorophenyl)-2-oxoethyl]-N-(2-hydroxyethyl)pyridin-1-ium-4-carboxamide?
The InChIKey is JUJAVVTWBUZRCG-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H15FN2O3/c17-14-3-1-12(2-4-14)15(21)11-19-8-5-13(6-9-19)16(22)18-7-10-20/h1-6,8-9,20H,7,10-11H2/p+1.
What are the key properties of 1-[2-(4-fluorophenyl)-2-oxoethyl]-N-(2-hydroxyethyl)pyridin-1-ium-4-carboxamide?
1-[2-(4-fluorophenyl)-2-oxoethyl]-N-(2-hydroxyethyl)pyridin-1-ium-4-carboxamide has a molecular weight of 303.31 g/mol, XLogP of 0.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)-2-oxoethyl]-N-(2-hydroxyethyl)pyridin-1-ium-4-carboxamide is sourced from PubChem (CID 3330637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).