About (4Z)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
(4Z)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione (PubChem CID 71459180) has the molecular formula C24H20F3N3O3
and a molecular weight of 455.44 g/mol. Its IUPAC name is (4Z)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione.
Molecular Properties
| Compound Name | (4Z)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione |
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| PubChem CID | 71459180 |
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| Molecular Formula | C24H20F3N3O3 |
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| Molecular Weight | 455.44 g/mol |
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| Exact Mass | 455.15 |
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| IUPAC Name | (4Z)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione |
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| SMILES | O=C1C(=O)N(CCCn2ccnc2)C(c2ccc(C(F)(F)F)cc2)/C1=C(/O)c1ccccc1 |
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| InChI | InChI=1S/C24H20F3N3O3/c25-24(26,27)18-9-7-16(8-10-18)20-19(21(31)17-5-2-1-3-6-17)22(32)23(33)30(20)13-4-12-29-14-11-28-15-29/h1-3,5-11,14-15,20,31H,4,12-13H2/b21-19- |
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| InChIKey | TUCXIKKORACLAM-VZCXRCSSSA-N |
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| XLogP | 4.41 |
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| TPSA | 75.43 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 455.44 |
| LogP ≤ 5 | 4.41 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (4Z)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione (CID 71459180) is (4Z)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione is O=C1C(=O)N(CCCn2ccnc2)C(c2ccc(C(F)(F)F)cc2)/C1=C(/O)c1ccccc1.
What is the InChIKey of (4Z)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?
The InChIKey is TUCXIKKORACLAM-VZCXRCSSSA-N. The full InChI is InChI=1S/C24H20F3N3O3/c25-24(26,27)18-9-7-16(8-10-18)20-19(21(31)17-5-2-1-3-6-17)22(32)23(33)30(20)13-4-12-29-14-11-28-15-29/h1-3,5-11,14-15,20,31H,4,12-13H2/b21-19-.
What are the key properties of (4Z)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?
(4Z)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione has a molecular weight of 455.44 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 71459180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).