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

C23H18ClF3N2O4 — CID 167320577

IUPAC5-chloro-4-cyclobutyl-N-(1-oxidopyridin-1-ium-3-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide
SMILESO=C(Nc1ccc[n+]([O-])c1)c1cc(Cl)c(C2CCC2)cc1Oc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H18ClF3N2O4/c24-20-11-19(22(30)28-15-5-2-10-29(31)13-15)21(12-18(20)14-3-1-4-14)32-16-6-8-17(9-7-16)33-23(25,26)27/h2,5-14H,1,3-4H2,(H,28,30)
InChIKeyGDIGOOKNCMGOKH-UHFFFAOYSA-N
MW478.85 g/mol
LogP6.18
Rot. Bonds6

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

5-chloro-4-cyclobutyl-N-(1-oxidopyridin-1-ium-3-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide (PubChem CID 167320577) has the molecular formula C23H18ClF3N2O4 and a molecular weight of 478.85 g/mol. Its IUPAC name is 5-chloro-4-cyclobutyl-N-(1-oxidopyridin-1-ium-3-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide.

Molecular Properties

Compound Name5-chloro-4-cyclobutyl-N-(1-oxidopyridin-1-ium-3-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide
PubChem CID167320577
Molecular FormulaC23H18ClF3N2O4
Molecular Weight478.85 g/mol
Exact Mass478.09
IUPAC Name5-chloro-4-cyclobutyl-N-(1-oxidopyridin-1-ium-3-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide
SMILESO=C(Nc1ccc[n+]([O-])c1)c1cc(Cl)c(C2CCC2)cc1Oc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H18ClF3N2O4/c24-20-11-19(22(30)28-15-5-2-10-29(31)13-15)21(12-18(20)14-3-1-4-14)32-16-6-8-17(9-7-16)33-23(25,26)27/h2,5-14H,1,3-4H2,(H,28,30)
InChIKeyGDIGOOKNCMGOKH-UHFFFAOYSA-N
XLogP6.18
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.85
LogP ≤ 56.18
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

4,5-dichloro-N-(1-oxidopyridin-1-ium-3-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide
CID 167320453
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
2-fluoro-3-methyl-4-(2-morpholin-4-ylethoxy)-N-(1-oxidopyridin-1-ium-3-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide
CID 170241471
5-chloro-2-[4-fluoro-2-(trifluoromethoxy)phenoxy]-N-(1-hydroxypyridin-1-ium-3-yl)-4-(trifluoromethyl)benzamide
CID 167320519
2-chloro-4-fluoro-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 26643241
2-chloro-N-[3-(trifluoromethoxy)phenyl]benzamide
CID 38257874
4-cyclopropyl-5-fluoro-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]-N-pyridin-4-ylbenzamide
CID 137408801
1-N,2-N,3-N-tris[4-(trifluoromethoxy)phenyl]benzene-1,2,3-tricarboxamide
CID 142144730
2,5-dimethoxy-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 8621705

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-cyclobutyl-N-(1-oxidopyridin-1-ium-3-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide?
The IUPAC name of 5-chloro-4-cyclobutyl-N-(1-oxidopyridin-1-ium-3-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide (CID 167320577) is 5-chloro-4-cyclobutyl-N-(1-oxidopyridin-1-ium-3-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide.
What is the SMILES notation for 5-chloro-4-cyclobutyl-N-(1-oxidopyridin-1-ium-3-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide?
The canonical SMILES for 5-chloro-4-cyclobutyl-N-(1-oxidopyridin-1-ium-3-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide is O=C(Nc1ccc[n+]([O-])c1)c1cc(Cl)c(C2CCC2)cc1Oc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 5-chloro-4-cyclobutyl-N-(1-oxidopyridin-1-ium-3-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide?
The InChIKey is GDIGOOKNCMGOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF3N2O4/c24-20-11-19(22(30)28-15-5-2-10-29(31)13-15)21(12-18(20)14-3-1-4-14)32-16-6-8-17(9-7-16)33-23(25,26)27/h2,5-14H,1,3-4H2,(H,28,30).
What are the key properties of 5-chloro-4-cyclobutyl-N-(1-oxidopyridin-1-ium-3-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide?
5-chloro-4-cyclobutyl-N-(1-oxidopyridin-1-ium-3-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide has a molecular weight of 478.85 g/mol, XLogP of 6.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-cyclobutyl-N-(1-oxidopyridin-1-ium-3-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide is sourced from PubChem (CID 167320577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).