About 3-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
3-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide (PubChem CID 10218121) has the molecular formula C26H23F3N4O5
and a molecular weight of 528.49 g/mol. Its IUPAC name is 3-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide.
Molecular Properties
| Compound Name | 3-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide |
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| PubChem CID | 10218121 |
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| Molecular Formula | C26H23F3N4O5 |
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| Molecular Weight | 528.49 g/mol |
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| Exact Mass | 528.16 |
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| IUPAC Name | 3-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide |
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| SMILES | [H]/N=C(\N)c1ccc(N2CC(COc3cccc(C(=O)NCc4ccc(OC(F)(F)F)cc4)c3)OC2=O)cc1 |
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| InChI | InChI=1S/C26H23F3N4O5/c27-26(28,29)38-20-10-4-16(5-11-20)13-32-24(34)18-2-1-3-21(12-18)36-15-22-14-33(25(35)37-22)19-8-6-17(7-9-19)23(30)31/h1-12,22H,13-15H2,(H3,30,31)(H,32,34) |
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| InChIKey | JCVLCLPMDDPVOK-UHFFFAOYSA-N |
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| XLogP | 4.20 |
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| TPSA | 126.97 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 528.49 |
| LogP ≤ 5 | 4.20 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide?
The IUPAC name of 3-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide (CID 10218121) is 3-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide.
What is the SMILES notation for 3-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide?
The canonical SMILES for 3-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide is [H]/N=C(\N)c1ccc(N2CC(COc3cccc(C(=O)NCc4ccc(OC(F)(F)F)cc4)c3)OC2=O)cc1.
What is the InChIKey of 3-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide?
The InChIKey is JCVLCLPMDDPVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N4O5/c27-26(28,29)38-20-10-4-16(5-11-20)13-32-24(34)18-2-1-3-21(12-18)36-15-22-14-33(25(35)37-22)19-8-6-17(7-9-19)23(30)31/h1-12,22H,13-15H2,(H3,30,31)(H,32,34).
What are the key properties of 3-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide?
3-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide has a molecular weight of 528.49 g/mol, XLogP of 4.20, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide is sourced from PubChem (CID 10218121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).