About 2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-(4-methyl-3-oxopiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide
2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-(4-methyl-3-oxopiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide (PubChem CID 164938174) has the molecular formula C27H28FN7O2
and a molecular weight of 501.57 g/mol. Its IUPAC name is 2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-(4-methyl-3-oxopiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide.
Molecular Properties
| Compound Name | 2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-(4-methyl-3-oxopiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide |
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| PubChem CID | 164938174 |
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| Molecular Formula | C27H28FN7O2 |
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| Molecular Weight | 501.57 g/mol |
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| Exact Mass | 501.23 |
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| IUPAC Name | 2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-(4-methyl-3-oxopiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide |
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| SMILES | CC(C)n1cnc(-c2ccc(F)cc2)c1-c1ncc(C(=O)Nc2ccc(N3CCN(C)C(=O)C3)cc2)[nH]1 |
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| InChI | InChI=1S/C27H28FN7O2/c1-17(2)35-16-30-24(18-4-6-19(28)7-5-18)25(35)26-29-14-22(32-26)27(37)31-20-8-10-21(11-9-20)34-13-12-33(3)23(36)15-34/h4-11,14,16-17H,12-13,15H2,1-3H3,(H,29,32)(H,31,37) |
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| InChIKey | PIXUVTDMVXYFFG-UHFFFAOYSA-N |
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| XLogP | 4.19 |
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| TPSA | 99.15 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 501.57 |
| LogP ≤ 5 | 4.19 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-(4-methyl-3-oxopiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide?
The IUPAC name of 2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-(4-methyl-3-oxopiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide (CID 164938174) is 2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-(4-methyl-3-oxopiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide.
What is the SMILES notation for 2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-(4-methyl-3-oxopiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide?
The canonical SMILES for 2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-(4-methyl-3-oxopiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide is CC(C)n1cnc(-c2ccc(F)cc2)c1-c1ncc(C(=O)Nc2ccc(N3CCN(C)C(=O)C3)cc2)[nH]1.
What is the InChIKey of 2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-(4-methyl-3-oxopiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide?
The InChIKey is PIXUVTDMVXYFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN7O2/c1-17(2)35-16-30-24(18-4-6-19(28)7-5-18)25(35)26-29-14-22(32-26)27(37)31-20-8-10-21(11-9-20)34-13-12-33(3)23(36)15-34/h4-11,14,16-17H,12-13,15H2,1-3H3,(H,29,32)(H,31,37).
What are the key properties of 2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-(4-methyl-3-oxopiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide?
2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-(4-methyl-3-oxopiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide has a molecular weight of 501.57 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-(4-methyl-3-oxopiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide is sourced from PubChem (CID 164938174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).