About 2-[(3R)-1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]acetamide
2-[(3R)-1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]acetamide (PubChem CID 42170433) has the molecular formula C26H27FN4O4
and a molecular weight of 478.52 g/mol. Its IUPAC name is 2-[(3R)-1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]acetamide.
Molecular Properties
| Compound Name | 2-[(3R)-1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]acetamide |
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| PubChem CID | 42170433 |
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| Molecular Formula | C26H27FN4O4 |
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| Molecular Weight | 478.52 g/mol |
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| Exact Mass | 478.20 |
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| IUPAC Name | 2-[(3R)-1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]acetamide |
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| SMILES | COc1ccc([C@@]2(CC(=O)NCc3nc4ccc(F)cc4[nH]3)CC(=O)N(C3CCCC3)C2=O)cc1 |
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| InChI | InChI=1S/C26H27FN4O4/c1-35-19-9-6-16(7-10-19)26(14-24(33)31(25(26)34)18-4-2-3-5-18)13-23(32)28-15-22-29-20-11-8-17(27)12-21(20)30-22/h6-12,18H,2-5,13-15H2,1H3,(H,28,32)(H,29,30)/t26-/m1/s1 |
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| InChIKey | GPNFHVRLMINLPH-AREMUKBSSA-N |
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| XLogP | 3.36 |
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| TPSA | 104.39 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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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 | 478.52 |
| LogP ≤ 5 | 3.36 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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-[(3R)-1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]acetamide?
The IUPAC name of 2-[(3R)-1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]acetamide (CID 42170433) is 2-[(3R)-1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[(3R)-1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]acetamide?
The canonical SMILES for 2-[(3R)-1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]acetamide is COc1ccc([C@@]2(CC(=O)NCc3nc4ccc(F)cc4[nH]3)CC(=O)N(C3CCCC3)C2=O)cc1.
What is the InChIKey of 2-[(3R)-1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]acetamide?
The InChIKey is GPNFHVRLMINLPH-AREMUKBSSA-N. The full InChI is InChI=1S/C26H27FN4O4/c1-35-19-9-6-16(7-10-19)26(14-24(33)31(25(26)34)18-4-2-3-5-18)13-23(32)28-15-22-29-20-11-8-17(27)12-21(20)30-22/h6-12,18H,2-5,13-15H2,1H3,(H,28,32)(H,29,30)/t26-/m1/s1.
What are the key properties of 2-[(3R)-1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]acetamide?
2-[(3R)-1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]acetamide has a molecular weight of 478.52 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-cyclopentyl-3-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]acetamide is sourced from PubChem (CID 42170433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).