2-(cyclopropylmethoxy)-N-[(3-fluoro-4-methylphenyl)methyl]-5-[4-(hydroxymethyl)-1-oxidopyridin-1-ium-3-yl]benzamide

C25H25FN2O4 — CID 126629290

About 2-(cyclopropylmethoxy)-N-[(3-fluoro-4-methylphenyl)methyl]-5-[4-(hydroxymethyl)-1-oxidopyridin-1-ium-3-yl]benzamide

2-(cyclopropylmethoxy)-N-[(3-fluoro-4-methylphenyl)methyl]-5-[4-(hydroxymethyl)-1-oxidopyridin-1-ium-3-yl]benzamide (PubChem CID 126629290) has the molecular formula C25H25FN2O4 and a molecular weight of 436.48 g/mol. Its IUPAC name is 2-(cyclopropylmethoxy)-N-[(3-fluoro-4-methylphenyl)methyl]-5-[4-(hydroxymethyl)-1-oxidopyridin-1-ium-3-yl]benzamide.

Molecular Properties

• Compound Name: 2-(cyclopropylmethoxy)-N-[(3-fluoro-4-methylphenyl)methyl]-5-[4-(hydroxymethyl)-1-oxidopyridin-1-ium-3-yl]benzamide
• PubChem CID: 126629290
• Molecular Formula: C25H25FN2O4
• Molecular Weight: 436.48 g/mol
• Exact Mass: 436.18
• IUPAC Name: 2-(cyclopropylmethoxy)-N-[(3-fluoro-4-methylphenyl)methyl]-5-[4-(hydroxymethyl)-1-oxidopyridin-1-ium-3-yl]benzamide
• SMILES: Cc1ccc(CNC(=O)c2cc(-c3c[n+]([O-])ccc3CO)ccc2OCC2CC2)cc1F
• InChI: InChI=1S/C25H25FN2O4/c1-16-2-3-18(10-23(16)26)12-27-25(30)21-11-19(6-7-24(21)32-15-17-4-5-17)22-13-28(31)9-8-20(22)14-29/h2-3,6-11,13,17,29H,4-5,12,14-15H2,1H3,(H,27,30)
• InChIKey: LFSJGGLVIMRPCT-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 85.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.48
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 2-(cyclopropylmethoxy)-N-[(3-fluoro-4-methylphenyl)methyl]-5-[4-(hydroxymethyl)-1-oxidopyridin-1-ium-3-yl]benzamide?

The IUPAC name of 2-(cyclopropylmethoxy)-N-[(3-fluoro-4-methylphenyl)methyl]-5-[4-(hydroxymethyl)-1-oxidopyridin-1-ium-3-yl]benzamide (CID 126629290) is 2-(cyclopropylmethoxy)-N-[(3-fluoro-4-methylphenyl)methyl]-5-[4-(hydroxymethyl)-1-oxidopyridin-1-ium-3-yl]benzamide.

What is the SMILES notation for 2-(cyclopropylmethoxy)-N-[(3-fluoro-4-methylphenyl)methyl]-5-[4-(hydroxymethyl)-1-oxidopyridin-1-ium-3-yl]benzamide?

The canonical SMILES for 2-(cyclopropylmethoxy)-N-[(3-fluoro-4-methylphenyl)methyl]-5-[4-(hydroxymethyl)-1-oxidopyridin-1-ium-3-yl]benzamide is Cc1ccc(CNC(=O)c2cc(-c3c[n+]([O-])ccc3CO)ccc2OCC2CC2)cc1F.

What is the InChIKey of 2-(cyclopropylmethoxy)-N-[(3-fluoro-4-methylphenyl)methyl]-5-[4-(hydroxymethyl)-1-oxidopyridin-1-ium-3-yl]benzamide?

The InChIKey is LFSJGGLVIMRPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O4/c1-16-2-3-18(10-23(16)26)12-27-25(30)21-11-19(6-7-24(21)32-15-17-4-5-17)22-13-28(31)9-8-20(22)14-29/h2-3,6-11,13,17,29H,4-5,12,14-15H2,1H3,(H,27,30).

What are the key properties of 2-(cyclopropylmethoxy)-N-[(3-fluoro-4-methylphenyl)methyl]-5-[4-(hydroxymethyl)-1-oxidopyridin-1-ium-3-yl]benzamide?

2-(cyclopropylmethoxy)-N-[(3-fluoro-4-methylphenyl)methyl]-5-[4-(hydroxymethyl)-1-oxidopyridin-1-ium-3-yl]benzamide has a molecular weight of 436.48 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(cyclopropylmethoxy)-N-[(3-fluoro-4-methylphenyl)methyl]-5-[4-(hydroxymethyl)-1-oxidopyridin-1-ium-3-yl]benzamide is sourced from PubChem (CID 126629290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).