About (5R)-5-[2-[3-(difluoromethoxy)phenyl]ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione
(5R)-5-[2-[3-(difluoromethoxy)phenyl]ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione (PubChem CID 90687948) has the molecular formula C22H17F2N3O5
and a molecular weight of 441.39 g/mol. Its IUPAC name is (5R)-5-[2-[3-(difluoromethoxy)phenyl]ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione.
Molecular Properties
| Compound Name | (5R)-5-[2-[3-(difluoromethoxy)phenyl]ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione |
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| PubChem CID | 90687948 |
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| Molecular Formula | C22H17F2N3O5 |
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| Molecular Weight | 441.39 g/mol |
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| Exact Mass | 441.11 |
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| IUPAC Name | (5R)-5-[2-[3-(difluoromethoxy)phenyl]ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione |
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| SMILES | COc1ccc2cn(C[C@@]3(C#Cc4cccc(OC(F)F)c4)NC(=O)NC3=O)c(O)c2c1 |
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| InChI | InChI=1S/C22H17F2N3O5/c1-31-15-6-5-14-11-27(18(28)17(14)10-15)12-22(19(29)25-21(30)26-22)8-7-13-3-2-4-16(9-13)32-20(23)24/h2-6,9-11,20,28H,12H2,1H3,(H2,25,26,29,30)/t22-/m1/s1 |
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| InChIKey | KIYDIVNFLIZUNL-JOCHJYFZSA-N |
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| XLogP | 2.59 |
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| TPSA | 101.82 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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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 | 441.39 |
| LogP ≤ 5 | 2.59 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
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-[2-[3-(difluoromethoxy)phenyl]ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione?
The IUPAC name of (5R)-5-[2-[3-(difluoromethoxy)phenyl]ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione (CID 90687948) is (5R)-5-[2-[3-(difluoromethoxy)phenyl]ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-[2-[3-(difluoromethoxy)phenyl]ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[2-[3-(difluoromethoxy)phenyl]ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione is COc1ccc2cn(C[C@@]3(C#Cc4cccc(OC(F)F)c4)NC(=O)NC3=O)c(O)c2c1.
What is the InChIKey of (5R)-5-[2-[3-(difluoromethoxy)phenyl]ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione?
The InChIKey is KIYDIVNFLIZUNL-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H17F2N3O5/c1-31-15-6-5-14-11-27(18(28)17(14)10-15)12-22(19(29)25-21(30)26-22)8-7-13-3-2-4-16(9-13)32-20(23)24/h2-6,9-11,20,28H,12H2,1H3,(H2,25,26,29,30)/t22-/m1/s1.
What are the key properties of (5R)-5-[2-[3-(difluoromethoxy)phenyl]ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione?
(5R)-5-[2-[3-(difluoromethoxy)phenyl]ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 441.39 g/mol, XLogP of 2.59, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[2-[3-(difluoromethoxy)phenyl]ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 90687948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).