5-chloro-2-[4-fluoro-2-(trifluoromethoxy)phenoxy]-N-(1-hydroxypyridin-1-ium-3-yl)-4-(trifluoromethyl)benzamide

C20H11ClF7N2O4+ — CID 167320519

IUPAC5-chloro-2-[4-fluoro-2-(trifluoromethoxy)phenoxy]-N-(1-hydroxypyridin-1-ium-3-yl)-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc[n+](O)c1)c1cc(Cl)c(C(F)(F)F)cc1Oc1ccc(F)cc1OC(F)(F)F
InChIInChI=1S/C20H10ClF7N2O4/c21-14-7-12(18(31)29-11-2-1-5-30(32)9-11)16(8-13(14)19(23,24)25)33-15-4-3-10(22)6-17(15)34-20(26,27)28/h1-9H,(H-,29,31,32)/p+1
InChIKeyWYDXATCRKAYZBH-UHFFFAOYSA-O
MW511.76 g/mol
LogP5.97
Rot. Bonds5

About 5-chloro-2-[4-fluoro-2-(trifluoromethoxy)phenoxy]-N-(1-hydroxypyridin-1-ium-3-yl)-4-(trifluoromethyl)benzamide

5-chloro-2-[4-fluoro-2-(trifluoromethoxy)phenoxy]-N-(1-hydroxypyridin-1-ium-3-yl)-4-(trifluoromethyl)benzamide (PubChem CID 167320519) has the molecular formula C20H11ClF7N2O4+ and a molecular weight of 511.76 g/mol. Its IUPAC name is 5-chloro-2-[4-fluoro-2-(trifluoromethoxy)phenoxy]-N-(1-hydroxypyridin-1-ium-3-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name5-chloro-2-[4-fluoro-2-(trifluoromethoxy)phenoxy]-N-(1-hydroxypyridin-1-ium-3-yl)-4-(trifluoromethyl)benzamide
PubChem CID167320519
Molecular FormulaC20H11ClF7N2O4+
Molecular Weight511.76 g/mol
Exact Mass511.03
IUPAC Name5-chloro-2-[4-fluoro-2-(trifluoromethoxy)phenoxy]-N-(1-hydroxypyridin-1-ium-3-yl)-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc[n+](O)c1)c1cc(Cl)c(C(F)(F)F)cc1Oc1ccc(F)cc1OC(F)(F)F
InChIInChI=1S/C20H10ClF7N2O4/c21-14-7-12(18(31)29-11-2-1-5-30(32)9-11)16(8-13(14)19(23,24)25)33-15-4-3-10(22)6-17(15)34-20(26,27)28/h1-9H,(H-,29,31,32)/p+1
InChIKeyWYDXATCRKAYZBH-UHFFFAOYSA-O
XLogP5.97
TPSA71.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.76
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4,5-dichloro-N-(1-oxidopyridin-1-ium-3-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide
CID 167320453
N-(1-hydroxypyridin-1-ium-3-yl)-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 170241955
5-chloro-N-(2-methylsulfanyl-4-pyridinyl)-2-[2-(trideuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-4-(trifluoromethyl)benzamide
CID 170784642
5-chloro-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-N-[3-[N-(2-hydroxyacetyl)-S-methylsulfonimidoyl]phenyl]-4-(trifluoromethyl)benzamide
CID 171071901
N-(4-carbamoylphenyl)-4,5-dichloro-2-(4-fluoro-2-methoxyphenoxy)benzamide
CID 137406676
5-chloro-4-cyclobutyl-N-(1-oxidopyridin-1-ium-3-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide
CID 167320577
2-chloro-4-fluoro-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 26643241
4-[[4-[[5-chloro-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-6-oxopyridazin-1-yl]methoxy]-4-oxobutanoic acid
CID 154684936
N-[3-[N-(1-aminocyclobutanecarbonyl)-S-methylsulfonimidoyl]phenyl]-5-chloro-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-(trifluoromethyl)benzamide
CID 171071935
N-[3-[N-[(2S)-2-[tert-butyl(dimethyl)silyl]oxypropanoyl]-S-methylsulfonimidoyl]phenyl]-5-chloro-2-[(6-fluoro-2-methyl-3-pyridinyl)oxy]-4-(trifluoromethyl)benzamide
CID 171072280
2-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-fluorobenzamide
CID 17168217
3-bromo-2-fluoro-6-(4-fluoro-2-methylphenoxy)-N-(1-oxidopyridin-1-ium-3-yl)-4-(trifluoromethyl)benzamide
CID 167320450

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-fluoro-2-(trifluoromethoxy)phenoxy]-N-(1-hydroxypyridin-1-ium-3-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of 5-chloro-2-[4-fluoro-2-(trifluoromethoxy)phenoxy]-N-(1-hydroxypyridin-1-ium-3-yl)-4-(trifluoromethyl)benzamide (CID 167320519) is 5-chloro-2-[4-fluoro-2-(trifluoromethoxy)phenoxy]-N-(1-hydroxypyridin-1-ium-3-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 5-chloro-2-[4-fluoro-2-(trifluoromethoxy)phenoxy]-N-(1-hydroxypyridin-1-ium-3-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for 5-chloro-2-[4-fluoro-2-(trifluoromethoxy)phenoxy]-N-(1-hydroxypyridin-1-ium-3-yl)-4-(trifluoromethyl)benzamide is O=C(Nc1ccc[n+](O)c1)c1cc(Cl)c(C(F)(F)F)cc1Oc1ccc(F)cc1OC(F)(F)F.
What is the InChIKey of 5-chloro-2-[4-fluoro-2-(trifluoromethoxy)phenoxy]-N-(1-hydroxypyridin-1-ium-3-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is WYDXATCRKAYZBH-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H10ClF7N2O4/c21-14-7-12(18(31)29-11-2-1-5-30(32)9-11)16(8-13(14)19(23,24)25)33-15-4-3-10(22)6-17(15)34-20(26,27)28/h1-9H,(H-,29,31,32)/p+1.
What are the key properties of 5-chloro-2-[4-fluoro-2-(trifluoromethoxy)phenoxy]-N-(1-hydroxypyridin-1-ium-3-yl)-4-(trifluoromethyl)benzamide?
5-chloro-2-[4-fluoro-2-(trifluoromethoxy)phenoxy]-N-(1-hydroxypyridin-1-ium-3-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 511.76 g/mol, XLogP of 5.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[4-fluoro-2-(trifluoromethoxy)phenoxy]-N-(1-hydroxypyridin-1-ium-3-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 167320519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).