About (5S)-5-methyl-1-[(1-oxidoquinolin-1-ium-4-yl)methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione
(5S)-5-methyl-1-[(1-oxidoquinolin-1-ium-4-yl)methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione (PubChem CID 54582483) has the molecular formula C21H16F3N3O5S
and a molecular weight of 479.44 g/mol. Its IUPAC name is (5S)-5-methyl-1-[(1-oxidoquinolin-1-ium-4-yl)methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione.
Molecular Properties
| Compound Name | (5S)-5-methyl-1-[(1-oxidoquinolin-1-ium-4-yl)methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione |
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| PubChem CID | 54582483 |
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| Molecular Formula | C21H16F3N3O5S |
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| Molecular Weight | 479.44 g/mol |
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| Exact Mass | 479.08 |
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| IUPAC Name | (5S)-5-methyl-1-[(1-oxidoquinolin-1-ium-4-yl)methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione |
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| SMILES | C[C@H]1C(=O)N(c2ccc(S(=O)(=O)C(F)(F)F)cc2)C(=O)N1Cc1cc[n+]([O-])c2ccccc12 |
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| InChI | InChI=1S/C21H16F3N3O5S/c1-13-19(28)27(15-6-8-16(9-7-15)33(31,32)21(22,23)24)20(29)25(13)12-14-10-11-26(30)18-5-3-2-4-17(14)18/h2-11,13H,12H2,1H3/t13-/m0/s1 |
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| InChIKey | PYDVYNLKEZWMLL-ZDUSSCGKSA-N |
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| XLogP | 3.12 |
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| TPSA | 101.70 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 4 |
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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 | 479.44 |
| LogP ≤ 5 | 3.12 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (5S)-5-methyl-1-[(1-oxidoquinolin-1-ium-4-yl)methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione?
The IUPAC name of (5S)-5-methyl-1-[(1-oxidoquinolin-1-ium-4-yl)methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione (CID 54582483) is (5S)-5-methyl-1-[(1-oxidoquinolin-1-ium-4-yl)methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-methyl-1-[(1-oxidoquinolin-1-ium-4-yl)methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-methyl-1-[(1-oxidoquinolin-1-ium-4-yl)methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione is C[C@H]1C(=O)N(c2ccc(S(=O)(=O)C(F)(F)F)cc2)C(=O)N1Cc1cc[n+]([O-])c2ccccc12.
What is the InChIKey of (5S)-5-methyl-1-[(1-oxidoquinolin-1-ium-4-yl)methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione?
The InChIKey is PYDVYNLKEZWMLL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H16F3N3O5S/c1-13-19(28)27(15-6-8-16(9-7-15)33(31,32)21(22,23)24)20(29)25(13)12-14-10-11-26(30)18-5-3-2-4-17(14)18/h2-11,13H,12H2,1H3/t13-/m0/s1.
What are the key properties of (5S)-5-methyl-1-[(1-oxidoquinolin-1-ium-4-yl)methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione?
(5S)-5-methyl-1-[(1-oxidoquinolin-1-ium-4-yl)methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione has a molecular weight of 479.44 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-1-[(1-oxidoquinolin-1-ium-4-yl)methyl]-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidine-2,4-dione is sourced from PubChem (CID 54582483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).