N-(1-hydroxypyridin-1-ium-3-yl)-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-3-carboxamide

C20H14F6N3O5+ — CID 170241955

IUPACN-(1-hydroxypyridin-1-ium-3-yl)-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCOc1cc(OC(F)(F)F)ccc1Oc1ncc(C(F)(F)F)cc1C(=O)Nc1ccc[n+](O)c1
InChIInChI=1S/C20H13F6N3O5/c1-32-16-8-13(34-20(24,25)26)4-5-15(16)33-18-14(7-11(9-27-18)19(21,22)23)17(30)28-12-3-2-6-29(31)10-12/h2-10H,1H3,(H-,28,30,31)/p+1
InChIKeyHVPGMABEOPEYNC-UHFFFAOYSA-O
MW490.34 g/mol
LogP4.58
Rot. Bonds6

About N-(1-hydroxypyridin-1-ium-3-yl)-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-3-carboxamide

N-(1-hydroxypyridin-1-ium-3-yl)-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 170241955) has the molecular formula C20H14F6N3O5+ and a molecular weight of 490.34 g/mol. Its IUPAC name is N-(1-hydroxypyridin-1-ium-3-yl)-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(1-hydroxypyridin-1-ium-3-yl)-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID170241955
Molecular FormulaC20H14F6N3O5+
Molecular Weight490.34 g/mol
Exact Mass490.08
IUPAC NameN-(1-hydroxypyridin-1-ium-3-yl)-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCOc1cc(OC(F)(F)F)ccc1Oc1ncc(C(F)(F)F)cc1C(=O)Nc1ccc[n+](O)c1
InChIInChI=1S/C20H13F6N3O5/c1-32-16-8-13(34-20(24,25)26)4-5-15(16)33-18-14(7-11(9-27-18)19(21,22)23)17(30)28-12-3-2-6-29(31)10-12/h2-10H,1H3,(H-,28,30,31)/p+1
InChIKeyHVPGMABEOPEYNC-UHFFFAOYSA-O
XLogP4.58
TPSA93.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.34
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-cyano-2-methoxyphenoxy)-N-(1-oxidopyridin-1-ium-3-yl)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 170650153
2-(2-chloro-4-methoxyphenoxy)-N-(1-oxidopyridin-1-ium-3-yl)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 151322450
2-[2-chloro-4-(trifluoromethoxy)phenoxy]-N-pyrimidin-5-yl-5-(trifluoromethyl)pyridine-3-carboxamide
CID 151579165
N-(3-methylsulfonylphenyl)-2-[3-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 167197826
2-[2-chloro-4-(trifluoromethoxy)phenoxy]-N-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 151756936
2-[2-chloro-4-(trifluoromethoxy)phenoxy]-N-(6-fluoro-3-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 151376738
N-(1,3-benzothiazol-2-yl)-2-(4-fluoro-2-methoxyphenoxy)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 151015231
N-pyridazin-4-yl-2-[4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 150069297
N-(3-carbamoylphenyl)-4-[2-methoxy-4-(trifluoromethoxy)phenoxy]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 137406579
N-(3-methylsulfonylphenyl)-2-phenoxy-5-(trifluoromethyl)pyridine-3-carboxamide
CID 150197509
3-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carbonyl chloride
CID 137406655
3-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carbonyl chloride;3-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-2-carboxylic acid
CID 162050583

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxypyridin-1-ium-3-yl)-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-(1-hydroxypyridin-1-ium-3-yl)-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-3-carboxamide (CID 170241955) is N-(1-hydroxypyridin-1-ium-3-yl)-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-(1-hydroxypyridin-1-ium-3-yl)-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-(1-hydroxypyridin-1-ium-3-yl)-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-3-carboxamide is COc1cc(OC(F)(F)F)ccc1Oc1ncc(C(F)(F)F)cc1C(=O)Nc1ccc[n+](O)c1.
What is the InChIKey of N-(1-hydroxypyridin-1-ium-3-yl)-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is HVPGMABEOPEYNC-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H13F6N3O5/c1-32-16-8-13(34-20(24,25)26)4-5-15(16)33-18-14(7-11(9-27-18)19(21,22)23)17(30)28-12-3-2-6-29(31)10-12/h2-10H,1H3,(H-,28,30,31)/p+1.
What are the key properties of N-(1-hydroxypyridin-1-ium-3-yl)-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-3-carboxamide?
N-(1-hydroxypyridin-1-ium-3-yl)-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 490.34 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxypyridin-1-ium-3-yl)-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 170241955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).