About 2-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3R)-1-(1-fluorocyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,5-dimethylimidazol-4-one
2-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3R)-1-(1-fluorocyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,5-dimethylimidazol-4-one (PubChem CID 118125422) has the molecular formula C28H28FN3O3
and a molecular weight of 473.55 g/mol. Its IUPAC name is 2-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3R)-1-(1-fluorocyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,5-dimethylimidazol-4-one.
Molecular Properties
| Compound Name | 2-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3R)-1-(1-fluorocyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,5-dimethylimidazol-4-one |
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| PubChem CID | 118125422 |
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| Molecular Formula | C28H28FN3O3 |
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| Molecular Weight | 473.55 g/mol |
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| Exact Mass | 473.21 |
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| IUPAC Name | 2-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3R)-1-(1-fluorocyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,5-dimethylimidazol-4-one |
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| SMILES | CC1(C)N=C(c2ccc(-c3ccc4occc4c3)cc2)N(C[C@@H]2CCN(C(=O)C3(F)CC3)C2)C1=O |
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| InChI | InChI=1S/C28H28FN3O3/c1-27(2)25(33)32(17-18-9-13-31(16-18)26(34)28(29)11-12-28)24(30-27)20-5-3-19(4-6-20)21-7-8-23-22(15-21)10-14-35-23/h3-8,10,14-15,18H,9,11-13,16-17H2,1-2H3/t18-/m1/s1 |
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| InChIKey | WMROZNLWGAMUTF-GOSISDBHSA-N |
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| XLogP | 4.82 |
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| TPSA | 66.12 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 35 |
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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 | 473.55 |
| LogP ≤ 5 | 4.82 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3R)-1-(1-fluorocyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,5-dimethylimidazol-4-one?
The IUPAC name of 2-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3R)-1-(1-fluorocyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,5-dimethylimidazol-4-one (CID 118125422) is 2-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3R)-1-(1-fluorocyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,5-dimethylimidazol-4-one.
What is the SMILES notation for 2-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3R)-1-(1-fluorocyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,5-dimethylimidazol-4-one?
The canonical SMILES for 2-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3R)-1-(1-fluorocyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,5-dimethylimidazol-4-one is CC1(C)N=C(c2ccc(-c3ccc4occc4c3)cc2)N(C[C@@H]2CCN(C(=O)C3(F)CC3)C2)C1=O.
What is the InChIKey of 2-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3R)-1-(1-fluorocyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,5-dimethylimidazol-4-one?
The InChIKey is WMROZNLWGAMUTF-GOSISDBHSA-N. The full InChI is InChI=1S/C28H28FN3O3/c1-27(2)25(33)32(17-18-9-13-31(16-18)26(34)28(29)11-12-28)24(30-27)20-5-3-19(4-6-20)21-7-8-23-22(15-21)10-14-35-23/h3-8,10,14-15,18H,9,11-13,16-17H2,1-2H3/t18-/m1/s1.
What are the key properties of 2-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3R)-1-(1-fluorocyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,5-dimethylimidazol-4-one?
2-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3R)-1-(1-fluorocyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,5-dimethylimidazol-4-one has a molecular weight of 473.55 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3R)-1-(1-fluorocyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-5,5-dimethylimidazol-4-one is sourced from PubChem (CID 118125422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).