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

C19H13ClF3N3O4 — CID 151322450

IUPAC2-(2-chloro-4-methoxyphenoxy)-N-(1-oxidopyridin-1-ium-3-yl)-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCOc1ccc(Oc2ncc(C(F)(F)F)cc2C(=O)Nc2ccc[n+]([O-])c2)c(Cl)c1
InChIInChI=1S/C19H13ClF3N3O4/c1-29-13-4-5-16(15(20)8-13)30-18-14(7-11(9-24-18)19(21,22)23)17(27)25-12-3-2-6-26(28)10-12/h2-10H,1H3,(H,25,27)
InChIKeyOGTBYUOELSQXPJ-UHFFFAOYSA-N
MW439.78 g/mol
LogP4.44
Rot. Bonds5

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

2-(2-chloro-4-methoxyphenoxy)-N-(1-oxidopyridin-1-ium-3-yl)-5-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 151322450) has the molecular formula C19H13ClF3N3O4 and a molecular weight of 439.78 g/mol. Its IUPAC name is 2-(2-chloro-4-methoxyphenoxy)-N-(1-oxidopyridin-1-ium-3-yl)-5-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(2-chloro-4-methoxyphenoxy)-N-(1-oxidopyridin-1-ium-3-yl)-5-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID151322450
Molecular FormulaC19H13ClF3N3O4
Molecular Weight439.78 g/mol
Exact Mass439.05
IUPAC Name2-(2-chloro-4-methoxyphenoxy)-N-(1-oxidopyridin-1-ium-3-yl)-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCOc1ccc(Oc2ncc(C(F)(F)F)cc2C(=O)Nc2ccc[n+]([O-])c2)c(Cl)c1
InChIInChI=1S/C19H13ClF3N3O4/c1-29-13-4-5-16(15(20)8-13)30-18-14(7-11(9-24-18)19(21,22)23)17(27)25-12-3-2-6-26(28)10-12/h2-10H,1H3,(H,25,27)
InChIKeyOGTBYUOELSQXPJ-UHFFFAOYSA-N
XLogP4.44
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.78
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(2-chloro-4-methoxyphenoxy)-N-(1-oxidopyridin-1-ium-3-yl)-5-(trifluoromethyl)pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-cyano-2-methoxyphenoxy)-N-(1-oxidopyridin-1-ium-3-yl)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 170650153
N-(1-hydroxypyridin-1-ium-3-yl)-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 170241955
2-[2-chloro-4-(trifluoromethoxy)phenoxy]-N-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 151756936
2-[2-chloro-4-(trifluoromethoxy)phenoxy]-N-pyrimidin-5-yl-5-(trifluoromethyl)pyridine-3-carboxamide
CID 151579165
2-[2-chloro-4-(trifluoromethoxy)phenoxy]-N-(6-fluoro-3-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 151376738
2-(2-chloro-4-fluorophenoxy)-N-oxido-5-(trifluoromethyl)pyridine-3-carboxamide
CID 175125142
4,5-dichloro-N-(1-oxidopyridin-1-ium-3-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide
CID 167320453
N-(3-methylsulfonylphenyl)-2-phenoxy-5-(trifluoromethyl)pyridine-3-carboxamide
CID 150197509
3-(4-fluoro-2-methylphenoxy)-N-(1-oxidopyridin-1-ium-3-yl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167199270
2-(1-chloroisoquinolin-4-yl)oxy-N-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 167198789
2-(4-tert-butyl-2-methylphenoxy)-N-(3-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 167198447
2-[4-fluoro-2-[3-(methylamino)propoxy]phenoxy]-N-(3-sulfanylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 177358066

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-methoxyphenoxy)-N-(1-oxidopyridin-1-ium-3-yl)-5-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of 2-(2-chloro-4-methoxyphenoxy)-N-(1-oxidopyridin-1-ium-3-yl)-5-(trifluoromethyl)pyridine-3-carboxamide (CID 151322450) is 2-(2-chloro-4-methoxyphenoxy)-N-(1-oxidopyridin-1-ium-3-yl)-5-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-(2-chloro-4-methoxyphenoxy)-N-(1-oxidopyridin-1-ium-3-yl)-5-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-(2-chloro-4-methoxyphenoxy)-N-(1-oxidopyridin-1-ium-3-yl)-5-(trifluoromethyl)pyridine-3-carboxamide is COc1ccc(Oc2ncc(C(F)(F)F)cc2C(=O)Nc2ccc[n+]([O-])c2)c(Cl)c1.
What is the InChIKey of 2-(2-chloro-4-methoxyphenoxy)-N-(1-oxidopyridin-1-ium-3-yl)-5-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is OGTBYUOELSQXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3N3O4/c1-29-13-4-5-16(15(20)8-13)30-18-14(7-11(9-24-18)19(21,22)23)17(27)25-12-3-2-6-26(28)10-12/h2-10H,1H3,(H,25,27).
What are the key properties of 2-(2-chloro-4-methoxyphenoxy)-N-(1-oxidopyridin-1-ium-3-yl)-5-(trifluoromethyl)pyridine-3-carboxamide?
2-(2-chloro-4-methoxyphenoxy)-N-(1-oxidopyridin-1-ium-3-yl)-5-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 439.78 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-methoxyphenoxy)-N-(1-oxidopyridin-1-ium-3-yl)-5-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 151322450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).