2-(4-cyano-2-methoxyphenoxy)-N-(1-oxidopyridin-1-ium-3-yl)-5-(trifluoromethyl)pyridine-3-carboxamide

C20H13F3N4O4 — CID 170650153

IUPAC2-(4-cyano-2-methoxyphenoxy)-N-(1-oxidopyridin-1-ium-3-yl)-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCOc1cc(C#N)ccc1Oc1ncc(C(F)(F)F)cc1C(=O)Nc1ccc[n+]([O-])c1
InChIInChI=1S/C20H13F3N4O4/c1-30-17-7-12(9-24)4-5-16(17)31-19-15(8-13(10-25-19)20(21,22)23)18(28)26-14-3-2-6-27(29)11-14/h2-8,10-11H,1H3,(H,26,28)
InChIKeyIRDJOBNCOUNRIR-UHFFFAOYSA-N
MW430.34 g/mol
LogP3.66
Rot. Bonds5

About 2-(4-cyano-2-methoxyphenoxy)-N-(1-oxidopyridin-1-ium-3-yl)-5-(trifluoromethyl)pyridine-3-carboxamide

2-(4-cyano-2-methoxyphenoxy)-N-(1-oxidopyridin-1-ium-3-yl)-5-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 170650153) has the molecular formula C20H13F3N4O4 and a molecular weight of 430.34 g/mol. Its IUPAC name is 2-(4-cyano-2-methoxyphenoxy)-N-(1-oxidopyridin-1-ium-3-yl)-5-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(4-cyano-2-methoxyphenoxy)-N-(1-oxidopyridin-1-ium-3-yl)-5-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID170650153
Molecular FormulaC20H13F3N4O4
Molecular Weight430.34 g/mol
Exact Mass430.09
IUPAC Name2-(4-cyano-2-methoxyphenoxy)-N-(1-oxidopyridin-1-ium-3-yl)-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCOc1cc(C#N)ccc1Oc1ncc(C(F)(F)F)cc1C(=O)Nc1ccc[n+]([O-])c1
InChIInChI=1S/C20H13F3N4O4/c1-30-17-7-12(9-24)4-5-16(17)31-19-15(8-13(10-25-19)20(21,22)23)18(28)26-14-3-2-6-27(29)11-14/h2-8,10-11H,1H3,(H,26,28)
InChIKeyIRDJOBNCOUNRIR-UHFFFAOYSA-N
XLogP3.66
TPSA111.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.34
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloro-4-methoxyphenoxy)-N-(1-oxidopyridin-1-ium-3-yl)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 151322450
N-(1-hydroxypyridin-1-ium-3-yl)-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 170241955
3-(4-cyano-2-methoxyphenoxy)-N-(3-sulfamoylphenyl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167199380
3-(4-cyano-2-methoxyphenoxy)-N-(3-cyanophenyl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167197611
N-(1,3-benzothiazol-2-yl)-2-(4-fluoro-2-methoxyphenoxy)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 151015231
3-(4-fluoro-2-methylphenoxy)-N-(1-oxidopyridin-1-ium-3-yl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167199270
2-(4-tert-butyl-2-methylphenoxy)-N-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 167198447
4-cyano-2-(4-fluoro-2-methoxyphenoxy)-N-(3-sulfamoylphenyl)benzamide
CID 90467765
4-methoxy-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzonitrile
CID 21463678
N-(3-methylsulfonylphenyl)-2-phenoxy-5-(trifluoromethyl)pyridine-3-carboxamide
CID 150197509
2-[4-fluoro-2-[3-(methylamino)propoxy]phenoxy]-N-(3-sulfanylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 177358066
2-(2-amino-4-fluorophenoxy)-N-(6-oxo-1H-pyridazin-4-yl)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 177358169

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyano-2-methoxyphenoxy)-N-(1-oxidopyridin-1-ium-3-yl)-5-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of 2-(4-cyano-2-methoxyphenoxy)-N-(1-oxidopyridin-1-ium-3-yl)-5-(trifluoromethyl)pyridine-3-carboxamide (CID 170650153) is 2-(4-cyano-2-methoxyphenoxy)-N-(1-oxidopyridin-1-ium-3-yl)-5-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-(4-cyano-2-methoxyphenoxy)-N-(1-oxidopyridin-1-ium-3-yl)-5-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-(4-cyano-2-methoxyphenoxy)-N-(1-oxidopyridin-1-ium-3-yl)-5-(trifluoromethyl)pyridine-3-carboxamide is COc1cc(C#N)ccc1Oc1ncc(C(F)(F)F)cc1C(=O)Nc1ccc[n+]([O-])c1.
What is the InChIKey of 2-(4-cyano-2-methoxyphenoxy)-N-(1-oxidopyridin-1-ium-3-yl)-5-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is IRDJOBNCOUNRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N4O4/c1-30-17-7-12(9-24)4-5-16(17)31-19-15(8-13(10-25-19)20(21,22)23)18(28)26-14-3-2-6-27(29)11-14/h2-8,10-11H,1H3,(H,26,28).
What are the key properties of 2-(4-cyano-2-methoxyphenoxy)-N-(1-oxidopyridin-1-ium-3-yl)-5-(trifluoromethyl)pyridine-3-carboxamide?
2-(4-cyano-2-methoxyphenoxy)-N-(1-oxidopyridin-1-ium-3-yl)-5-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 430.34 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyano-2-methoxyphenoxy)-N-(1-oxidopyridin-1-ium-3-yl)-5-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 170650153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).