2-methyl-2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)propanamide

C26H31F3N2O4 — CID 57415357

About 2-methyl-2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)propanamide

2-methyl-2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)propanamide (PubChem CID 57415357) has the molecular formula C26H31F3N2O4 and a molecular weight of 492.54 g/mol. Its IUPAC name is 2-methyl-2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)propanamide.

Molecular Properties

• Compound Name: 2-methyl-2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)propanamide
• PubChem CID: 57415357
• Molecular Formula: C26H31F3N2O4
• Molecular Weight: 492.54 g/mol
• Exact Mass: 492.22
• IUPAC Name: 2-methyl-2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)propanamide
• SMILES: C/C(=N\OCc1ccc(C(F)(F)F)cc1)c1ccc(OC(C)(C)C(=O)NCC2CCOCC2)cc1
• InChI: InChI=1S/C26H31F3N2O4/c1-18(31-34-17-20-4-8-22(9-5-20)26(27,28)29)21-6-10-23(11-7-21)35-25(2,3)24(32)30-16-19-12-14-33-15-13-19/h4-11,19H,12-17H2,1-3H3,(H,30,32)/b31-18+
• InChIKey: JJRXLAJXBBWOIP-FDAWAROLSA-N
• XLogP: 5.35
• TPSA: 69.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.54
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)propanamide?

The IUPAC name of 2-methyl-2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)propanamide (CID 57415357) is 2-methyl-2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)propanamide.

What is the SMILES notation for 2-methyl-2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)propanamide?

The canonical SMILES for 2-methyl-2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)propanamide is C/C(=N\OCc1ccc(C(F)(F)F)cc1)c1ccc(OC(C)(C)C(=O)NCC2CCOCC2)cc1.

What is the InChIKey of 2-methyl-2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)propanamide?

The InChIKey is JJRXLAJXBBWOIP-FDAWAROLSA-N. The full InChI is InChI=1S/C26H31F3N2O4/c1-18(31-34-17-20-4-8-22(9-5-20)26(27,28)29)21-6-10-23(11-7-21)35-25(2,3)24(32)30-16-19-12-14-33-15-13-19/h4-11,19H,12-17H2,1-3H3,(H,30,32)/b31-18+.

What are the key properties of 2-methyl-2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)propanamide?

2-methyl-2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)propanamide has a molecular weight of 492.54 g/mol, XLogP of 5.35, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[4-[(E)-C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-N-(oxan-4-ylmethyl)propanamide is sourced from PubChem (CID 57415357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).