About (5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]imidazolidine-2,4-dione
(5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]imidazolidine-2,4-dione (PubChem CID 90687159) has the molecular formula C22H16F3N3O4
and a molecular weight of 443.38 g/mol. Its IUPAC name is (5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]imidazolidine-2,4-dione.
Molecular Properties
| Compound Name | (5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]imidazolidine-2,4-dione |
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| PubChem CID | 90687159 |
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| Molecular Formula | C22H16F3N3O4 |
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| Molecular Weight | 443.38 g/mol |
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| Exact Mass | 443.11 |
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| IUPAC Name | (5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]imidazolidine-2,4-dione |
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| SMILES | COc1ccc2cn(C[C@@]3(C#Cc4ccc(C(F)(F)F)cc4)NC(=O)NC3=O)c(O)c2c1 |
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| InChI | InChI=1S/C22H16F3N3O4/c1-32-16-7-4-14-11-28(18(29)17(14)10-16)12-21(19(30)26-20(31)27-21)9-8-13-2-5-15(6-3-13)22(23,24)25/h2-7,10-11,29H,12H2,1H3,(H2,26,27,30,31)/t21-/m1/s1 |
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| InChIKey | KXSXVTNHHPUBNS-OAQYLSRUSA-N |
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| XLogP | 3.00 |
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| TPSA | 92.59 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 32 |
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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 | 443.38 |
| LogP ≤ 5 | 3.00 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]imidazolidine-2,4-dione?
The IUPAC name of (5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]imidazolidine-2,4-dione (CID 90687159) is (5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]imidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]imidazolidine-2,4-dione is COc1ccc2cn(C[C@@]3(C#Cc4ccc(C(F)(F)F)cc4)NC(=O)NC3=O)c(O)c2c1.
What is the InChIKey of (5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]imidazolidine-2,4-dione?
The InChIKey is KXSXVTNHHPUBNS-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H16F3N3O4/c1-32-16-7-4-14-11-28(18(29)17(14)10-16)12-21(19(30)26-20(31)27-21)9-8-13-2-5-15(6-3-13)22(23,24)25/h2-7,10-11,29H,12H2,1H3,(H2,26,27,30,31)/t21-/m1/s1.
What are the key properties of (5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]imidazolidine-2,4-dione?
(5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]imidazolidine-2,4-dione has a molecular weight of 443.38 g/mol, XLogP of 3.00, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]imidazolidine-2,4-dione is sourced from PubChem (CID 90687159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).