4,5-dichloro-N-(1-oxidopyridin-1-ium-3-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide

C19H11Cl2F3N2O4 — CID 167320453

IUPAC4,5-dichloro-N-(1-oxidopyridin-1-ium-3-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide
SMILESO=C(Nc1ccc[n+]([O-])c1)c1cc(Cl)c(Cl)cc1Oc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H11Cl2F3N2O4/c20-15-8-14(18(27)25-11-2-1-7-26(28)10-11)17(9-16(15)21)29-12-3-5-13(6-4-12)30-19(22,23)24/h1-10H,(H,25,27)
InChIKeyNSDKFULWFDJLQY-UHFFFAOYSA-N
MW459.21 g/mol
LogP5.57
Rot. Bonds5

About 4,5-dichloro-N-(1-oxidopyridin-1-ium-3-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide

4,5-dichloro-N-(1-oxidopyridin-1-ium-3-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide (PubChem CID 167320453) has the molecular formula C19H11Cl2F3N2O4 and a molecular weight of 459.21 g/mol. Its IUPAC name is 4,5-dichloro-N-(1-oxidopyridin-1-ium-3-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide.

Molecular Properties

Compound Name4,5-dichloro-N-(1-oxidopyridin-1-ium-3-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide
PubChem CID167320453
Molecular FormulaC19H11Cl2F3N2O4
Molecular Weight459.21 g/mol
Exact Mass458.00
IUPAC Name4,5-dichloro-N-(1-oxidopyridin-1-ium-3-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide
SMILESO=C(Nc1ccc[n+]([O-])c1)c1cc(Cl)c(Cl)cc1Oc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H11Cl2F3N2O4/c20-15-8-14(18(27)25-11-2-1-7-26(28)10-11)17(9-16(15)21)29-12-3-5-13(6-4-12)30-19(22,23)24/h1-10H,(H,25,27)
InChIKeyNSDKFULWFDJLQY-UHFFFAOYSA-N
XLogP5.57
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.21
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

5-chloro-4-cyclobutyl-N-(1-oxidopyridin-1-ium-3-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide
CID 167320577
4-cyclopropyl-5-methyl-N-(1-oxidopyridin-1-ium-3-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide
CID 170241506
4-(cyclopropylmethyl)-2-fluoro-N-(1-oxidopyridin-1-ium-3-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide
CID 167320531
4-[2-(dimethylamino)ethoxy]-2-fluoro-3-methyl-N-(1-oxidopyridin-1-ium-3-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide
CID 170241466
2-(2-chloro-4-methoxyphenoxy)-N-(1-oxidopyridin-1-ium-3-yl)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 151322450
5-chloro-2-[4-fluoro-2-(trifluoromethoxy)phenoxy]-N-(1-hydroxypyridin-1-ium-3-yl)-4-(trifluoromethyl)benzamide
CID 167320519
2-chloro-N-[3-(trifluoromethoxy)phenyl]benzamide
CID 38257874
2-chloro-4-fluoro-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 26643241
2-fluoro-3-methyl-4-(2-morpholin-4-ylethoxy)-N-(1-oxidopyridin-1-ium-3-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide
CID 170241471
benzoic acid;4,5-dichloro-2-[4-(trifluoromethoxy)phenoxy]benzamide
CID 175542248
4,5-dichloro-2-[2-(deuteriomethoxy)-4-(trifluoromethoxy)phenoxy]-N-pyrimidin-5-ylbenzamide
CID 170632923
1-N,2-N,3-N-tris[4-(trifluoromethoxy)phenyl]benzene-1,2,3-tricarboxamide
CID 142144730

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-N-(1-oxidopyridin-1-ium-3-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide?
The IUPAC name of 4,5-dichloro-N-(1-oxidopyridin-1-ium-3-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide (CID 167320453) is 4,5-dichloro-N-(1-oxidopyridin-1-ium-3-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide.
What is the SMILES notation for 4,5-dichloro-N-(1-oxidopyridin-1-ium-3-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide?
The canonical SMILES for 4,5-dichloro-N-(1-oxidopyridin-1-ium-3-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide is O=C(Nc1ccc[n+]([O-])c1)c1cc(Cl)c(Cl)cc1Oc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 4,5-dichloro-N-(1-oxidopyridin-1-ium-3-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide?
The InChIKey is NSDKFULWFDJLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11Cl2F3N2O4/c20-15-8-14(18(27)25-11-2-1-7-26(28)10-11)17(9-16(15)21)29-12-3-5-13(6-4-12)30-19(22,23)24/h1-10H,(H,25,27).
What are the key properties of 4,5-dichloro-N-(1-oxidopyridin-1-ium-3-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide?
4,5-dichloro-N-(1-oxidopyridin-1-ium-3-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide has a molecular weight of 459.21 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-N-(1-oxidopyridin-1-ium-3-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide is sourced from PubChem (CID 167320453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).