4-(cyclopropylmethyl)-2-fluoro-N-(1-oxidopyridin-1-ium-3-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide

C23H18F4N2O4 — CID 167320531

IUPAC4-(cyclopropylmethyl)-2-fluoro-N-(1-oxidopyridin-1-ium-3-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide
SMILESO=C(Nc1ccc[n+]([O-])c1)c1c(F)cc(CC2CC2)cc1Oc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H18F4N2O4/c24-19-11-15(10-14-3-4-14)12-20(21(19)22(30)28-16-2-1-9-29(31)13-16)32-17-5-7-18(8-6-17)33-23(25,26)27/h1-2,5-9,11-14H,3-4,10H2,(H,28,30)
InChIKeyZEAPWKQAOPAKLL-UHFFFAOYSA-N
MW462.40 g/mol
LogP5.35
Rot. Bonds7

About 4-(cyclopropylmethyl)-2-fluoro-N-(1-oxidopyridin-1-ium-3-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide

4-(cyclopropylmethyl)-2-fluoro-N-(1-oxidopyridin-1-ium-3-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide (PubChem CID 167320531) has the molecular formula C23H18F4N2O4 and a molecular weight of 462.40 g/mol. Its IUPAC name is 4-(cyclopropylmethyl)-2-fluoro-N-(1-oxidopyridin-1-ium-3-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide.

Molecular Properties

Compound Name4-(cyclopropylmethyl)-2-fluoro-N-(1-oxidopyridin-1-ium-3-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide
PubChem CID167320531
Molecular FormulaC23H18F4N2O4
Molecular Weight462.40 g/mol
Exact Mass462.12
IUPAC Name4-(cyclopropylmethyl)-2-fluoro-N-(1-oxidopyridin-1-ium-3-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide
SMILESO=C(Nc1ccc[n+]([O-])c1)c1c(F)cc(CC2CC2)cc1Oc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H18F4N2O4/c24-19-11-15(10-14-3-4-14)12-20(21(19)22(30)28-16-2-1-9-29(31)13-16)32-17-5-7-18(8-6-17)33-23(25,26)27/h1-2,5-9,11-14H,3-4,10H2,(H,28,30)
InChIKeyZEAPWKQAOPAKLL-UHFFFAOYSA-N
XLogP5.35
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.40
LogP ≤ 55.35
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-cyclopropyl-5-methyl-N-(1-oxidopyridin-1-ium-3-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide
CID 170241506
5-chloro-4-cyclobutyl-N-(1-oxidopyridin-1-ium-3-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide
CID 167320577
4,5-dichloro-N-(1-oxidopyridin-1-ium-3-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide
CID 167320453
4-[2-(dimethylamino)ethoxy]-2-fluoro-3-methyl-N-(1-oxidopyridin-1-ium-3-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide
CID 170241466
2-fluoro-3-methyl-4-(2-morpholin-4-ylethoxy)-N-(1-oxidopyridin-1-ium-3-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide
CID 170241471
2-fluoro-N-(1-hydroxypyridin-1-ium-4-yl)-4-(trifluoromethoxy)-6-[4-(trifluoromethoxy)phenoxy]benzamide
CID 170242253
2-fluoro-6-[2-fluoro-4-(2,2,2-trifluoroethyl)phenoxy]-3-methyl-N-(1-oxidopyridin-1-ium-3-yl)benzamide
CID 170241441
2-fluoro-3-methyl-N-(2-oxidopyridazin-2-ium-4-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide
CID 170241447
3-bromo-2-fluoro-N-(2-oxidopyridazin-2-ium-4-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide
CID 167320496
carbonic acid;N-[3-(cyclopropylmethyl)phenyl]-4,4,4-trifluoro-3-methyl-2-[4-(trifluoromethoxy)phenyl]butanamide
CID 118091065
3-bromo-2-fluoro-6-(4-fluoro-2-methylphenoxy)-N-(1-oxidopyridin-1-ium-3-yl)-4-(trifluoromethyl)benzamide
CID 167320450
6-[(7-fluoro-2,3-dihydro-1H-inden-4-yl)oxy]-2-methyl-N-(1-oxidopyridin-1-ium-3-yl)-3-(trifluoromethyl)benzamide
CID 169207661

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethyl)-2-fluoro-N-(1-oxidopyridin-1-ium-3-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide?
The IUPAC name of 4-(cyclopropylmethyl)-2-fluoro-N-(1-oxidopyridin-1-ium-3-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide (CID 167320531) is 4-(cyclopropylmethyl)-2-fluoro-N-(1-oxidopyridin-1-ium-3-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide.
What is the SMILES notation for 4-(cyclopropylmethyl)-2-fluoro-N-(1-oxidopyridin-1-ium-3-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide?
The canonical SMILES for 4-(cyclopropylmethyl)-2-fluoro-N-(1-oxidopyridin-1-ium-3-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide is O=C(Nc1ccc[n+]([O-])c1)c1c(F)cc(CC2CC2)cc1Oc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 4-(cyclopropylmethyl)-2-fluoro-N-(1-oxidopyridin-1-ium-3-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide?
The InChIKey is ZEAPWKQAOPAKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4N2O4/c24-19-11-15(10-14-3-4-14)12-20(21(19)22(30)28-16-2-1-9-29(31)13-16)32-17-5-7-18(8-6-17)33-23(25,26)27/h1-2,5-9,11-14H,3-4,10H2,(H,28,30).
What are the key properties of 4-(cyclopropylmethyl)-2-fluoro-N-(1-oxidopyridin-1-ium-3-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide?
4-(cyclopropylmethyl)-2-fluoro-N-(1-oxidopyridin-1-ium-3-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide has a molecular weight of 462.40 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethyl)-2-fluoro-N-(1-oxidopyridin-1-ium-3-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide is sourced from PubChem (CID 167320531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).