methyl N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate

C26H28F3N2O4+ — CID 67950918

About methyl N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate

methyl N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate (PubChem CID 67950918) has the molecular formula C26H28F3N2O4+ and a molecular weight of 489.51 g/mol. Its IUPAC name is methyl N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate
• PubChem CID: 67950918
• Molecular Formula: C26H28F3N2O4+
• Molecular Weight: 489.51 g/mol
• Exact Mass: 489.20
• IUPAC Name: methyl N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate
• SMILES: COC(=O)N(Cc1ccc[n+](O)c1)Cc1cc(C(F)(F)F)ccc1-c1cc(C(C)C)ccc1OC
• InChI: InChI=1S/C26H28F3N2O4/c1-17(2)19-7-10-24(34-3)23(13-19)22-9-8-21(26(27,28)29)12-20(22)16-30(25(32)35-4)14-18-6-5-11-31(33)15-18/h5-13,15,17,33H,14,16H2,1-4H3/q+1
• InChIKey: CJYVCMQACLYWIJ-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 62.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.51
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate?

The IUPAC name of methyl N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate (CID 67950918) is methyl N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate.

What is the SMILES notation for methyl N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate?

The canonical SMILES for methyl N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate is COC(=O)N(Cc1ccc[n+](O)c1)Cc1cc(C(F)(F)F)ccc1-c1cc(C(C)C)ccc1OC.

What is the InChIKey of methyl N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate?

The InChIKey is CJYVCMQACLYWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N2O4/c1-17(2)19-7-10-24(34-3)23(13-19)22-9-8-21(26(27,28)29)12-20(22)16-30(25(32)35-4)14-18-6-5-11-31(33)15-18/h5-13,15,17,33H,14,16H2,1-4H3/q+1.

What are the key properties of methyl N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate?

methyl N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate has a molecular weight of 489.51 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 67950918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).