6-[(7-fluoro-2,3-dihydro-1H-inden-4-yl)oxy]-2-methyl-N-(1-oxidopyridin-1-ium-3-yl)-3-(trifluoromethyl)benzamide

C23H18F4N2O3 — CID 169207661

About 6-[(7-fluoro-2,3-dihydro-1H-inden-4-yl)oxy]-2-methyl-N-(1-oxidopyridin-1-ium-3-yl)-3-(trifluoromethyl)benzamide

6-[(7-fluoro-2,3-dihydro-1H-inden-4-yl)oxy]-2-methyl-N-(1-oxidopyridin-1-ium-3-yl)-3-(trifluoromethyl)benzamide (PubChem CID 169207661) has the molecular formula C23H18F4N2O3 and a molecular weight of 446.40 g/mol. Its IUPAC name is 6-[(7-fluoro-2,3-dihydro-1H-inden-4-yl)oxy]-2-methyl-N-(1-oxidopyridin-1-ium-3-yl)-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 6-[(7-fluoro-2,3-dihydro-1H-inden-4-yl)oxy]-2-methyl-N-(1-oxidopyridin-1-ium-3-yl)-3-(trifluoromethyl)benzamide
• PubChem CID: 169207661
• Molecular Formula: C23H18F4N2O3
• Molecular Weight: 446.40 g/mol
• Exact Mass: 446.13
• IUPAC Name: 6-[(7-fluoro-2,3-dihydro-1H-inden-4-yl)oxy]-2-methyl-N-(1-oxidopyridin-1-ium-3-yl)-3-(trifluoromethyl)benzamide
• SMILES: Cc1c(C(F)(F)F)ccc(Oc2ccc(F)c3c2CCC3)c1C(=O)Nc1ccc[n+]([O-])c1
• InChI: InChI=1S/C23H18F4N2O3/c1-13-17(23(25,26)27)7-9-20(21(13)22(30)28-14-4-3-11-29(31)12-14)32-19-10-8-18(24)15-5-2-6-16(15)19/h3-4,7-12H,2,5-6H2,1H3,(H,28,30)
• InChIKey: WCQVONZXVOAHTL-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 65.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.40
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(7-fluoro-2,3-dihydro-1H-inden-4-yl)oxy]-2-methyl-N-(1-oxidopyridin-1-ium-3-yl)-3-(trifluoromethyl)benzamide?

The IUPAC name of 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) is 6-[(7-fluoro-2,3-dihydro-1H-inden-4-yl)oxy]-2-methyl-N-(1-oxidopyridin-1-ium-3-yl)-3-(trifluoromethyl)benzamide.

What is the SMILES notation for 6-[(7-fluoro-2,3-dihydro-1H-inden-4-yl)oxy]-2-methyl-N-(1-oxidopyridin-1-ium-3-yl)-3-(trifluoromethyl)benzamide?

The canonical SMILES for 6-[(7-fluoro-2,3-dihydro-1H-inden-4-yl)oxy]-2-methyl-N-(1-oxidopyridin-1-ium-3-yl)-3-(trifluoromethyl)benzamide is Cc1c(C(F)(F)F)ccc(Oc2ccc(F)c3c2CCC3)c1C(=O)Nc1ccc[n+]([O-])c1.

What is the InChIKey of 6-[(7-fluoro-2,3-dihydro-1H-inden-4-yl)oxy]-2-methyl-N-(1-oxidopyridin-1-ium-3-yl)-3-(trifluoromethyl)benzamide?

The InChIKey is WCQVONZXVOAHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F4N2O3/c1-13-17(23(25,26)27)7-9-20(21(13)22(30)28-14-4-3-11-29(31)12-14)32-19-10-8-18(24)15-5-2-6-16(15)19/h3-4,7-12H,2,5-6H2,1H3,(H,28,30).

What are the key properties of 6-[(7-fluoro-2,3-dihydro-1H-inden-4-yl)oxy]-2-methyl-N-(1-oxidopyridin-1-ium-3-yl)-3-(trifluoromethyl)benzamide?

6-[(7-fluoro-2,3-dihydro-1H-inden-4-yl)oxy]-2-methyl-N-(1-oxidopyridin-1-ium-3-yl)-3-(trifluoromethyl)benzamide has a molecular weight of 446.40 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(7-fluoro-2,3-dihydro-1H-inden-4-yl)oxy]-2-methyl-N-(1-oxidopyridin-1-ium-3-yl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 169207661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).