About 2-[5-(4-fluorophenyl)-3-(4-hydroxycyclohexyl)imidazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide
2-[5-(4-fluorophenyl)-3-(4-hydroxycyclohexyl)imidazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide (PubChem CID 164938182) has the molecular formula C30H34FN7O2
and a molecular weight of 543.65 g/mol. Its IUPAC name is 2-[5-(4-fluorophenyl)-3-(4-hydroxycyclohexyl)imidazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide.
Molecular Properties
| Compound Name | 2-[5-(4-fluorophenyl)-3-(4-hydroxycyclohexyl)imidazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide |
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| PubChem CID | 164938182 |
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| Molecular Formula | C30H34FN7O2 |
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| Molecular Weight | 543.65 g/mol |
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| Exact Mass | 543.28 |
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| IUPAC Name | 2-[5-(4-fluorophenyl)-3-(4-hydroxycyclohexyl)imidazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide |
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| SMILES | CN1CCN(c2ccc(NC(=O)c3cnc(-c4c(-c5ccc(F)cc5)ncn4C4CCC(O)CC4)[nH]3)cc2)CC1 |
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| InChI | InChI=1S/C30H34FN7O2/c1-36-14-16-37(17-15-36)23-8-6-22(7-9-23)34-30(40)26-18-32-29(35-26)28-27(20-2-4-21(31)5-3-20)33-19-38(28)24-10-12-25(39)13-11-24/h2-9,18-19,24-25,39H,10-17H2,1H3,(H,32,35)(H,34,40) |
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| InChIKey | NXVIWWQPRYJSFJ-UHFFFAOYSA-N |
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| XLogP | 4.56 |
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| TPSA | 102.31 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 543.65 |
| LogP ≤ 5 | 4.56 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
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-(4-hydroxycyclohexyl)imidazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide?
The IUPAC name of 2-[5-(4-fluorophenyl)-3-(4-hydroxycyclohexyl)imidazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide (CID 164938182) is 2-[5-(4-fluorophenyl)-3-(4-hydroxycyclohexyl)imidazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide.
What is the SMILES notation for 2-[5-(4-fluorophenyl)-3-(4-hydroxycyclohexyl)imidazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide?
The canonical SMILES for 2-[5-(4-fluorophenyl)-3-(4-hydroxycyclohexyl)imidazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide is CN1CCN(c2ccc(NC(=O)c3cnc(-c4c(-c5ccc(F)cc5)ncn4C4CCC(O)CC4)[nH]3)cc2)CC1.
What is the InChIKey of 2-[5-(4-fluorophenyl)-3-(4-hydroxycyclohexyl)imidazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide?
The InChIKey is NXVIWWQPRYJSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN7O2/c1-36-14-16-37(17-15-36)23-8-6-22(7-9-23)34-30(40)26-18-32-29(35-26)28-27(20-2-4-21(31)5-3-20)33-19-38(28)24-10-12-25(39)13-11-24/h2-9,18-19,24-25,39H,10-17H2,1H3,(H,32,35)(H,34,40).
What are the key properties of 2-[5-(4-fluorophenyl)-3-(4-hydroxycyclohexyl)imidazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide?
2-[5-(4-fluorophenyl)-3-(4-hydroxycyclohexyl)imidazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide has a molecular weight of 543.65 g/mol, XLogP of 4.56, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-fluorophenyl)-3-(4-hydroxycyclohexyl)imidazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide is sourced from PubChem (CID 164938182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).