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

C23H19F3N2O4 — CID 170241506

IUPAC4-cyclopropyl-5-methyl-N-(1-oxidopyridin-1-ium-3-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide
SMILESCc1cc(C(=O)Nc2ccc[n+]([O-])c2)c(Oc2ccc(OC(F)(F)F)cc2)cc1C1CC1
InChIInChI=1S/C23H19F3N2O4/c1-14-11-20(22(29)27-16-3-2-10-28(30)13-16)21(12-19(14)15-4-5-15)31-17-6-8-18(9-7-17)32-23(24,25)26/h2-3,6-13,15H,4-5H2,1H3,(H,27,29)
InChIKeyDWRZWNAMRBJSIB-UHFFFAOYSA-N
MW444.41 g/mol
LogP5.45
Rot. Bonds6

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

4-cyclopropyl-5-methyl-N-(1-oxidopyridin-1-ium-3-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide (PubChem CID 170241506) has the molecular formula C23H19F3N2O4 and a molecular weight of 444.41 g/mol. Its IUPAC name is 4-cyclopropyl-5-methyl-N-(1-oxidopyridin-1-ium-3-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide.

Molecular Properties

Compound Name4-cyclopropyl-5-methyl-N-(1-oxidopyridin-1-ium-3-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide
PubChem CID170241506
Molecular FormulaC23H19F3N2O4
Molecular Weight444.41 g/mol
Exact Mass444.13
IUPAC Name4-cyclopropyl-5-methyl-N-(1-oxidopyridin-1-ium-3-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide
SMILESCc1cc(C(=O)Nc2ccc[n+]([O-])c2)c(Oc2ccc(OC(F)(F)F)cc2)cc1C1CC1
InChIInChI=1S/C23H19F3N2O4/c1-14-11-20(22(29)27-16-3-2-10-28(30)13-16)21(12-19(14)15-4-5-15)31-17-6-8-18(9-7-17)32-23(24,25)26/h2-3,6-13,15H,4-5H2,1H3,(H,27,29)
InChIKeyDWRZWNAMRBJSIB-UHFFFAOYSA-N
XLogP5.45
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.41
LogP ≤ 55.45
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
4,5-dichloro-N-(1-oxidopyridin-1-ium-3-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide
CID 167320453
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-fluoro-3-methyl-4-(2-morpholin-4-ylethoxy)-N-(1-oxidopyridin-1-ium-3-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide
CID 170241471
4-cyclopropyl-5-fluoro-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]-N-pyridin-4-ylbenzamide
CID 137408801
3-(4-fluoro-2-methylphenoxy)-N-(1-oxidopyridin-1-ium-3-yl)-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 167199270
2-fluoro-3-methyl-N-(2-oxidopyridazin-2-ium-4-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide
CID 170241447
N-(2-acetyl-4-pyridinyl)-4-cyclopropyl-5-fluoro-2-[2-methoxy-4-(trifluoromethoxy)phenoxy]benzamide
CID 159986391
4-cyclopropyl-N-[4-(1-fluoro-2-hydroxyethoxy)phenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide
CID 169079462
2-(2-chloro-4-methoxyphenoxy)-N-(1-oxidopyridin-1-ium-3-yl)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 151322450
2,5-dimethoxy-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 8621705

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-5-methyl-N-(1-oxidopyridin-1-ium-3-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide?
The IUPAC name of 4-cyclopropyl-5-methyl-N-(1-oxidopyridin-1-ium-3-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide (CID 170241506) is 4-cyclopropyl-5-methyl-N-(1-oxidopyridin-1-ium-3-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide.
What is the SMILES notation for 4-cyclopropyl-5-methyl-N-(1-oxidopyridin-1-ium-3-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide?
The canonical SMILES for 4-cyclopropyl-5-methyl-N-(1-oxidopyridin-1-ium-3-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide is Cc1cc(C(=O)Nc2ccc[n+]([O-])c2)c(Oc2ccc(OC(F)(F)F)cc2)cc1C1CC1.
What is the InChIKey of 4-cyclopropyl-5-methyl-N-(1-oxidopyridin-1-ium-3-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide?
The InChIKey is DWRZWNAMRBJSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O4/c1-14-11-20(22(29)27-16-3-2-10-28(30)13-16)21(12-19(14)15-4-5-15)31-17-6-8-18(9-7-17)32-23(24,25)26/h2-3,6-13,15H,4-5H2,1H3,(H,27,29).
What are the key properties of 4-cyclopropyl-5-methyl-N-(1-oxidopyridin-1-ium-3-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide?
4-cyclopropyl-5-methyl-N-(1-oxidopyridin-1-ium-3-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide has a molecular weight of 444.41 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-5-methyl-N-(1-oxidopyridin-1-ium-3-yl)-2-[4-(trifluoromethoxy)phenoxy]benzamide is sourced from PubChem (CID 170241506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).