About 5-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione
5-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione (PubChem CID 58145746) has the molecular formula C26H27F3N2O5S
and a molecular weight of 536.57 g/mol. Its IUPAC name is 5-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione.
Molecular Properties
| Compound Name | 5-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione |
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| PubChem CID | 58145746 |
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| Molecular Formula | C26H27F3N2O5S |
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| Molecular Weight | 536.57 g/mol |
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| Exact Mass | 536.16 |
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| IUPAC Name | 5-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione |
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| SMILES | CC(C)S(=O)(=O)CC1CCN(C(=O)Cc2ccc3c(c2)C(=O)N(c2ccc(C(F)(F)F)cc2)C3=O)CC1 |
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| InChI | InChI=1S/C26H27F3N2O5S/c1-16(2)37(35,36)15-17-9-11-30(12-10-17)23(32)14-18-3-8-21-22(13-18)25(34)31(24(21)33)20-6-4-19(5-7-20)26(27,28)29/h3-8,13,16-17H,9-12,14-15H2,1-2H3 |
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| InChIKey | QEQUIWXNPAZKAL-UHFFFAOYSA-N |
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| XLogP | 4.11 |
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| TPSA | 91.83 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 536.57 |
| LogP ≤ 5 | 4.11 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione?
The IUPAC name of 5-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione (CID 58145746) is 5-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione.
What is the SMILES notation for 5-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione?
The canonical SMILES for 5-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione is CC(C)S(=O)(=O)CC1CCN(C(=O)Cc2ccc3c(c2)C(=O)N(c2ccc(C(F)(F)F)cc2)C3=O)CC1.
What is the InChIKey of 5-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione?
The InChIKey is QEQUIWXNPAZKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N2O5S/c1-16(2)37(35,36)15-17-9-11-30(12-10-17)23(32)14-18-3-8-21-22(13-18)25(34)31(24(21)33)20-6-4-19(5-7-20)26(27,28)29/h3-8,13,16-17H,9-12,14-15H2,1-2H3.
What are the key properties of 5-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione?
5-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione has a molecular weight of 536.57 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 58145746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).