About 3-[6-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]hexyl]-1-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methylpyrrole-2,5-dione
3-[6-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]hexyl]-1-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methylpyrrole-2,5-dione (PubChem CID 22562966) has the molecular formula C31H36F4N4O3
and a molecular weight of 588.65 g/mol. Its IUPAC name is 3-[6-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]hexyl]-1-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methylpyrrole-2,5-dione.
Molecular Properties
| Compound Name | 3-[6-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]hexyl]-1-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methylpyrrole-2,5-dione |
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| PubChem CID | 22562966 |
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| Molecular Formula | C31H36F4N4O3 |
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| Molecular Weight | 588.65 g/mol |
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| Exact Mass | 588.27 |
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| IUPAC Name | 3-[6-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]hexyl]-1-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methylpyrrole-2,5-dione |
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| SMILES | CC1=C(CCCCCCN2CCN(C(=O)c3ccc(N(C)C)cc3)CC2)C(=O)N(c2ccc(C(F)(F)F)c(F)c2)C1=O |
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| InChI | InChI=1S/C31H36F4N4O3/c1-21-25(30(42)39(28(21)40)24-13-14-26(27(32)20-24)31(33,34)35)8-6-4-5-7-15-37-16-18-38(19-17-37)29(41)22-9-11-23(12-10-22)36(2)3/h9-14,20H,4-8,15-19H2,1-3H3 |
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| InChIKey | GBSXSHAKRCLAEG-UHFFFAOYSA-N |
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| XLogP | 5.51 |
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| TPSA | 64.17 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 588.65 |
| LogP ≤ 5 | 5.51 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[6-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]hexyl]-1-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methylpyrrole-2,5-dione?
The IUPAC name of 3-[6-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]hexyl]-1-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methylpyrrole-2,5-dione (CID 22562966) is 3-[6-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]hexyl]-1-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methylpyrrole-2,5-dione.
What is the SMILES notation for 3-[6-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]hexyl]-1-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methylpyrrole-2,5-dione?
The canonical SMILES for 3-[6-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]hexyl]-1-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methylpyrrole-2,5-dione is CC1=C(CCCCCCN2CCN(C(=O)c3ccc(N(C)C)cc3)CC2)C(=O)N(c2ccc(C(F)(F)F)c(F)c2)C1=O.
What is the InChIKey of 3-[6-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]hexyl]-1-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methylpyrrole-2,5-dione?
The InChIKey is GBSXSHAKRCLAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F4N4O3/c1-21-25(30(42)39(28(21)40)24-13-14-26(27(32)20-24)31(33,34)35)8-6-4-5-7-15-37-16-18-38(19-17-37)29(41)22-9-11-23(12-10-22)36(2)3/h9-14,20H,4-8,15-19H2,1-3H3.
What are the key properties of 3-[6-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]hexyl]-1-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methylpyrrole-2,5-dione?
3-[6-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]hexyl]-1-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methylpyrrole-2,5-dione has a molecular weight of 588.65 g/mol, XLogP of 5.51, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]hexyl]-1-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methylpyrrole-2,5-dione is sourced from PubChem (CID 22562966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).