About 2-[2-oxo-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethyl]-5-pyrrolidin-1-ylsulfonyl-3-pyridinyl]isoindole-1,3-dione
2-[2-oxo-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethyl]-5-pyrrolidin-1-ylsulfonyl-3-pyridinyl]isoindole-1,3-dione (PubChem CID 146642921) has the molecular formula C32H24F3N3O6S
and a molecular weight of 635.62 g/mol. Its IUPAC name is 2-[2-oxo-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethyl]-5-pyrrolidin-1-ylsulfonyl-3-pyridinyl]isoindole-1,3-dione.
Molecular Properties
| Compound Name | 2-[2-oxo-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethyl]-5-pyrrolidin-1-ylsulfonyl-3-pyridinyl]isoindole-1,3-dione |
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| PubChem CID | 146642921 |
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| Molecular Formula | C32H24F3N3O6S |
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| Molecular Weight | 635.62 g/mol |
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| Exact Mass | 635.13 |
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| IUPAC Name | 2-[2-oxo-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethyl]-5-pyrrolidin-1-ylsulfonyl-3-pyridinyl]isoindole-1,3-dione |
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| SMILES | O=C(Cn1cc(S(=O)(=O)N2CCCC2)cc(N2C(=O)c3ccccc3C2=O)c1=O)c1ccc(-c2cccc(C(F)(F)F)c2)cc1 |
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| InChI | InChI=1S/C32H24F3N3O6S/c33-32(34,35)23-7-5-6-22(16-23)20-10-12-21(13-11-20)28(39)19-36-18-24(45(43,44)37-14-3-4-15-37)17-27(31(36)42)38-29(40)25-8-1-2-9-26(25)30(38)41/h1-2,5-13,16-18H,3-4,14-15,19H2 |
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| InChIKey | BGBWZKHZRHQXGC-UHFFFAOYSA-N |
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| XLogP | 5.00 |
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| TPSA | 113.83 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 635.62 |
| LogP ≤ 5 | 5.00 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-oxo-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethyl]-5-pyrrolidin-1-ylsulfonyl-3-pyridinyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-oxo-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethyl]-5-pyrrolidin-1-ylsulfonyl-3-pyridinyl]isoindole-1,3-dione (CID 146642921) is 2-[2-oxo-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethyl]-5-pyrrolidin-1-ylsulfonyl-3-pyridinyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-oxo-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethyl]-5-pyrrolidin-1-ylsulfonyl-3-pyridinyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-oxo-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethyl]-5-pyrrolidin-1-ylsulfonyl-3-pyridinyl]isoindole-1,3-dione is O=C(Cn1cc(S(=O)(=O)N2CCCC2)cc(N2C(=O)c3ccccc3C2=O)c1=O)c1ccc(-c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 2-[2-oxo-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethyl]-5-pyrrolidin-1-ylsulfonyl-3-pyridinyl]isoindole-1,3-dione?
The InChIKey is BGBWZKHZRHQXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24F3N3O6S/c33-32(34,35)23-7-5-6-22(16-23)20-10-12-21(13-11-20)28(39)19-36-18-24(45(43,44)37-14-3-4-15-37)17-27(31(36)42)38-29(40)25-8-1-2-9-26(25)30(38)41/h1-2,5-13,16-18H,3-4,14-15,19H2.
What are the key properties of 2-[2-oxo-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethyl]-5-pyrrolidin-1-ylsulfonyl-3-pyridinyl]isoindole-1,3-dione?
2-[2-oxo-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethyl]-5-pyrrolidin-1-ylsulfonyl-3-pyridinyl]isoindole-1,3-dione has a molecular weight of 635.62 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethyl]-5-pyrrolidin-1-ylsulfonyl-3-pyridinyl]isoindole-1,3-dione is sourced from PubChem (CID 146642921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).