About N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carboxamide
N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carboxamide (PubChem CID 164938197) has the molecular formula C28H30FN7O2
and a molecular weight of 515.59 g/mol. Its IUPAC name is N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carboxamide.
Molecular Properties
| Compound Name | N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carboxamide |
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| PubChem CID | 164938197 |
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| Molecular Formula | C28H30FN7O2 |
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| Molecular Weight | 515.59 g/mol |
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| Exact Mass | 515.24 |
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| IUPAC Name | N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carboxamide |
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| SMILES | CC(=O)N1CCN(c2ccc(NC(=O)c3cnc(-c4c(-c5ccc(F)cc5)ncn4C(C)C)[nH]3)cc2)CC1 |
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| InChI | InChI=1S/C28H30FN7O2/c1-18(2)36-17-31-25(20-4-6-21(29)7-5-20)26(36)27-30-16-24(33-27)28(38)32-22-8-10-23(11-9-22)35-14-12-34(13-15-35)19(3)37/h4-11,16-18H,12-15H2,1-3H3,(H,30,33)(H,32,38) |
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| InChIKey | YZQVRCSTNLFJJV-UHFFFAOYSA-N |
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| XLogP | 4.58 |
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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 | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 515.59 |
| LogP ≤ 5 | 4.58 |
| 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 N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carboxamide?
The IUPAC name of N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carboxamide (CID 164938197) is N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carboxamide.
What is the SMILES notation for N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carboxamide?
The canonical SMILES for N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carboxamide is CC(=O)N1CCN(c2ccc(NC(=O)c3cnc(-c4c(-c5ccc(F)cc5)ncn4C(C)C)[nH]3)cc2)CC1.
What is the InChIKey of N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carboxamide?
The InChIKey is YZQVRCSTNLFJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN7O2/c1-18(2)36-17-31-25(20-4-6-21(29)7-5-20)26(36)27-30-16-24(33-27)28(38)32-22-8-10-23(11-9-22)35-14-12-34(13-15-35)19(3)37/h4-11,16-18H,12-15H2,1-3H3,(H,30,33)(H,32,38).
What are the key properties of N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carboxamide?
N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carboxamide has a molecular weight of 515.59 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carboxamide is sourced from PubChem (CID 164938197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).