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

C24H23F4N3O5 — CID 170241466

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

4-[2-(dimethylamino)ethoxy]-2-fluoro-3-methyl-N-(1-oxidopyridin-1-ium-3-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide (PubChem CID 170241466) has the molecular formula C24H23F4N3O5 and a molecular weight of 509.46 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethoxy]-2-fluoro-3-methyl-N-(1-oxidopyridin-1-ium-3-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide.

Molecular Properties

• Compound Name: 4-[2-(dimethylamino)ethoxy]-2-fluoro-3-methyl-N-(1-oxidopyridin-1-ium-3-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide
• PubChem CID: 170241466
• Molecular Formula: C24H23F4N3O5
• Molecular Weight: 509.46 g/mol
• Exact Mass: 509.16
• IUPAC Name: 4-[2-(dimethylamino)ethoxy]-2-fluoro-3-methyl-N-(1-oxidopyridin-1-ium-3-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide
• SMILES: Cc1c(OCCN(C)C)cc(Oc2ccc(OC(F)(F)F)cc2)c(C(=O)Nc2ccc[n+]([O-])c2)c1F
• InChI: InChI=1S/C24H23F4N3O5/c1-15-19(34-12-11-30(2)3)13-20(35-17-6-8-18(9-7-17)36-24(26,27)28)21(22(15)25)23(32)29-16-5-4-10-31(33)14-16/h4-10,13-14H,11-12H2,1-3H3,(H,29,32)
• InChIKey: RCEVLDRQVZYKCO-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 86.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.46
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 4-[2-(dimethylamino)ethoxy]-2-fluoro-3-methyl-N-(1-oxidopyridin-1-ium-3-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide?

The IUPAC name of 4-[2-(dimethylamino)ethoxy]-2-fluoro-3-methyl-N-(1-oxidopyridin-1-ium-3-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide (CID 170241466) is 4-[2-(dimethylamino)ethoxy]-2-fluoro-3-methyl-N-(1-oxidopyridin-1-ium-3-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide.

What is the SMILES notation for 4-[2-(dimethylamino)ethoxy]-2-fluoro-3-methyl-N-(1-oxidopyridin-1-ium-3-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide?

The canonical SMILES for 4-[2-(dimethylamino)ethoxy]-2-fluoro-3-methyl-N-(1-oxidopyridin-1-ium-3-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide is Cc1c(OCCN(C)C)cc(Oc2ccc(OC(F)(F)F)cc2)c(C(=O)Nc2ccc[n+]([O-])c2)c1F.

What is the InChIKey of 4-[2-(dimethylamino)ethoxy]-2-fluoro-3-methyl-N-(1-oxidopyridin-1-ium-3-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide?

The InChIKey is RCEVLDRQVZYKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F4N3O5/c1-15-19(34-12-11-30(2)3)13-20(35-17-6-8-18(9-7-17)36-24(26,27)28)21(22(15)25)23(32)29-16-5-4-10-31(33)14-16/h4-10,13-14H,11-12H2,1-3H3,(H,29,32).

What are the key properties of 4-[2-(dimethylamino)ethoxy]-2-fluoro-3-methyl-N-(1-oxidopyridin-1-ium-3-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide?

4-[2-(dimethylamino)ethoxy]-2-fluoro-3-methyl-N-(1-oxidopyridin-1-ium-3-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide has a molecular weight of 509.46 g/mol, XLogP of 4.65, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(dimethylamino)ethoxy]-2-fluoro-3-methyl-N-(1-oxidopyridin-1-ium-3-yl)-6-[4-(trifluoromethoxy)phenoxy]benzamide is sourced from PubChem (CID 170241466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).