About 2-[1-(difluoromethyl)-5-(4-fluorophenyl)imidazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide
2-[1-(difluoromethyl)-5-(4-fluorophenyl)imidazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide (PubChem CID 164938175) has the molecular formula C25H24F3N7O
and a molecular weight of 495.51 g/mol. Its IUPAC name is 2-[1-(difluoromethyl)-5-(4-fluorophenyl)imidazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide.
Molecular Properties
| Compound Name | 2-[1-(difluoromethyl)-5-(4-fluorophenyl)imidazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide |
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| PubChem CID | 164938175 |
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| Molecular Formula | C25H24F3N7O |
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| Molecular Weight | 495.51 g/mol |
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| Exact Mass | 495.20 |
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| IUPAC Name | 2-[1-(difluoromethyl)-5-(4-fluorophenyl)imidazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide |
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| SMILES | CN1CCN(c2ccc(NC(=O)c3cnc(-c4ncn(C(F)F)c4-c4ccc(F)cc4)[nH]3)cc2)CC1 |
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| InChI | InChI=1S/C25H24F3N7O/c1-33-10-12-34(13-11-33)19-8-6-18(7-9-19)31-24(36)20-14-29-23(32-20)21-22(35(15-30-21)25(27)28)16-2-4-17(26)5-3-16/h2-9,14-15,25H,10-13H2,1H3,(H,29,32)(H,31,36) |
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| InChIKey | AJFWZTKVNFUSHK-UHFFFAOYSA-N |
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| XLogP | 4.48 |
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| TPSA | 82.08 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 | 36 |
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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 | 495.51 |
| LogP ≤ 5 | 4.48 |
| 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-[1-(difluoromethyl)-5-(4-fluorophenyl)imidazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide?
The IUPAC name of 2-[1-(difluoromethyl)-5-(4-fluorophenyl)imidazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide (CID 164938175) is 2-[1-(difluoromethyl)-5-(4-fluorophenyl)imidazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide.
What is the SMILES notation for 2-[1-(difluoromethyl)-5-(4-fluorophenyl)imidazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide?
The canonical SMILES for 2-[1-(difluoromethyl)-5-(4-fluorophenyl)imidazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide is CN1CCN(c2ccc(NC(=O)c3cnc(-c4ncn(C(F)F)c4-c4ccc(F)cc4)[nH]3)cc2)CC1.
What is the InChIKey of 2-[1-(difluoromethyl)-5-(4-fluorophenyl)imidazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide?
The InChIKey is AJFWZTKVNFUSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N7O/c1-33-10-12-34(13-11-33)19-8-6-18(7-9-19)31-24(36)20-14-29-23(32-20)21-22(35(15-30-21)25(27)28)16-2-4-17(26)5-3-16/h2-9,14-15,25H,10-13H2,1H3,(H,29,32)(H,31,36).
What are the key properties of 2-[1-(difluoromethyl)-5-(4-fluorophenyl)imidazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide?
2-[1-(difluoromethyl)-5-(4-fluorophenyl)imidazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide has a molecular weight of 495.51 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(difluoromethyl)-5-(4-fluorophenyl)imidazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide is sourced from PubChem (CID 164938175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).