About 2-[4-[(E)-C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]-N-(oxan-4-ylmethyl)acetamide
2-[4-[(E)-C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]-N-(oxan-4-ylmethyl)acetamide (PubChem CID 57414330) has the molecular formula C31H33F3N2O4
and a molecular weight of 554.61 g/mol. Its IUPAC name is 2-[4-[(E)-C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]-N-(oxan-4-ylmethyl)acetamide.
Molecular Properties
| Compound Name | 2-[4-[(E)-C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]-N-(oxan-4-ylmethyl)acetamide |
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| PubChem CID | 57414330 |
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| Molecular Formula | C31H33F3N2O4 |
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| Molecular Weight | 554.61 g/mol |
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| Exact Mass | 554.24 |
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| IUPAC Name | 2-[4-[(E)-C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]-N-(oxan-4-ylmethyl)acetamide |
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| SMILES | Cc1cc(/C(Cc2ccccc2)=N/OCc2ccc(C(F)(F)F)cc2)ccc1OCC(=O)NCC1CCOCC1 |
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| InChI | InChI=1S/C31H33F3N2O4/c1-22-17-26(9-12-29(22)39-21-30(37)35-19-24-13-15-38-16-14-24)28(18-23-5-3-2-4-6-23)36-40-20-25-7-10-27(11-8-25)31(32,33)34/h2-12,17,24H,13-16,18-21H2,1H3,(H,35,37)/b36-28+ |
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| InChIKey | TVLRPFLVSHGEBN-FDEZRRJOSA-N |
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| XLogP | 6.10 |
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| TPSA | 69.15 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 554.61 |
| LogP ≤ 5 | 6.10 |
| 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'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[(E)-C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]-N-(oxan-4-ylmethyl)acetamide?
The IUPAC name of 2-[4-[(E)-C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]-N-(oxan-4-ylmethyl)acetamide (CID 57414330) is 2-[4-[(E)-C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]-N-(oxan-4-ylmethyl)acetamide.
What is the SMILES notation for 2-[4-[(E)-C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]-N-(oxan-4-ylmethyl)acetamide?
The canonical SMILES for 2-[4-[(E)-C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]-N-(oxan-4-ylmethyl)acetamide is Cc1cc(/C(Cc2ccccc2)=N/OCc2ccc(C(F)(F)F)cc2)ccc1OCC(=O)NCC1CCOCC1.
What is the InChIKey of 2-[4-[(E)-C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]-N-(oxan-4-ylmethyl)acetamide?
The InChIKey is TVLRPFLVSHGEBN-FDEZRRJOSA-N. The full InChI is InChI=1S/C31H33F3N2O4/c1-22-17-26(9-12-29(22)39-21-30(37)35-19-24-13-15-38-16-14-24)28(18-23-5-3-2-4-6-23)36-40-20-25-7-10-27(11-8-25)31(32,33)34/h2-12,17,24H,13-16,18-21H2,1H3,(H,35,37)/b36-28+.
What are the key properties of 2-[4-[(E)-C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]-N-(oxan-4-ylmethyl)acetamide?
2-[4-[(E)-C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]-N-(oxan-4-ylmethyl)acetamide has a molecular weight of 554.61 g/mol, XLogP of 6.10, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-C-benzyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-2-methylphenoxy]-N-(oxan-4-ylmethyl)acetamide is sourced from PubChem (CID 57414330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).