About 4-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]piperazine-1-carboxamide
4-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]piperazine-1-carboxamide (PubChem CID 164938199) has the molecular formula C27H29FN8O2
and a molecular weight of 516.58 g/mol. Its IUPAC name is 4-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]piperazine-1-carboxamide.
Molecular Properties
| Compound Name | 4-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]piperazine-1-carboxamide |
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| PubChem CID | 164938199 |
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| Molecular Formula | C27H29FN8O2 |
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| Molecular Weight | 516.58 g/mol |
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| Exact Mass | 516.24 |
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| IUPAC Name | 4-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]piperazine-1-carboxamide |
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| SMILES | CC(C)n1cnc(-c2ccc(F)cc2)c1-c1ncc(C(=O)Nc2ccc(N3CCN(C(N)=O)CC3)cc2)[nH]1 |
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| InChI | InChI=1S/C27H29FN8O2/c1-17(2)36-16-31-23(18-3-5-19(28)6-4-18)24(36)25-30-15-22(33-25)26(37)32-20-7-9-21(10-8-20)34-11-13-35(14-12-34)27(29)38/h3-10,15-17H,11-14H2,1-2H3,(H2,29,38)(H,30,33)(H,32,37) |
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| InChIKey | AXMMNGDITRINOC-UHFFFAOYSA-N |
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| XLogP | 4.11 |
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| TPSA | 125.17 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 516.58 |
| LogP ≤ 5 | 4.11 |
| H-Bond Donors ≤ 5 | 3 |
| 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 4-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]piperazine-1-carboxamide (CID 164938199) is 4-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]piperazine-1-carboxamide is CC(C)n1cnc(-c2ccc(F)cc2)c1-c1ncc(C(=O)Nc2ccc(N3CCN(C(N)=O)CC3)cc2)[nH]1.
What is the InChIKey of 4-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]piperazine-1-carboxamide?
The InChIKey is AXMMNGDITRINOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN8O2/c1-17(2)36-16-31-23(18-3-5-19(28)6-4-18)24(36)25-30-15-22(33-25)26(37)32-20-7-9-21(10-8-20)34-11-13-35(14-12-34)27(29)38/h3-10,15-17H,11-14H2,1-2H3,(H2,29,38)(H,30,33)(H,32,37).
What are the key properties of 4-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]piperazine-1-carboxamide?
4-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]piperazine-1-carboxamide has a molecular weight of 516.58 g/mol, XLogP of 4.11, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 164938199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).