About 2-(5-nitrothiophen-2-yl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole
2-(5-nitrothiophen-2-yl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole (PubChem CID 25193490) has the molecular formula C25H22F3N7O3S
and a molecular weight of 557.56 g/mol. Its IUPAC name is 2-(5-nitrothiophen-2-yl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole.
Molecular Properties
| Compound Name | 2-(5-nitrothiophen-2-yl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole |
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| PubChem CID | 25193490 |
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| Molecular Formula | C25H22F3N7O3S |
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| Molecular Weight | 557.56 g/mol |
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| Exact Mass | 557.15 |
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| IUPAC Name | 2-(5-nitrothiophen-2-yl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole |
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| SMILES | O=[N+]([O-])c1ccc(-c2nc3c(N4CCN(CCOc5cccc6[nH]c(C(F)(F)F)nc56)CC4)cccc3[nH]2)s1 |
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| InChI | InChI=1S/C25H22F3N7O3S/c26-25(27,28)24-30-16-4-2-6-18(22(16)32-24)38-14-13-33-9-11-34(12-10-33)17-5-1-3-15-21(17)31-23(29-15)19-7-8-20(39-19)35(36)37/h1-8H,9-14H2,(H,29,31)(H,30,32) |
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| InChIKey | HEJYEDUWYYSIRQ-UHFFFAOYSA-N |
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| XLogP | 5.30 |
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| TPSA | 116.21 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 557.56 |
| LogP ≤ 5 | 5.30 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-(5-nitrothiophen-2-yl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole?
The IUPAC name of 2-(5-nitrothiophen-2-yl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole (CID 25193490) is 2-(5-nitrothiophen-2-yl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole.
What is the SMILES notation for 2-(5-nitrothiophen-2-yl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole?
The canonical SMILES for 2-(5-nitrothiophen-2-yl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole is O=[N+]([O-])c1ccc(-c2nc3c(N4CCN(CCOc5cccc6[nH]c(C(F)(F)F)nc56)CC4)cccc3[nH]2)s1.
What is the InChIKey of 2-(5-nitrothiophen-2-yl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole?
The InChIKey is HEJYEDUWYYSIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N7O3S/c26-25(27,28)24-30-16-4-2-6-18(22(16)32-24)38-14-13-33-9-11-34(12-10-33)17-5-1-3-15-21(17)31-23(29-15)19-7-8-20(39-19)35(36)37/h1-8H,9-14H2,(H,29,31)(H,30,32).
What are the key properties of 2-(5-nitrothiophen-2-yl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole?
2-(5-nitrothiophen-2-yl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole has a molecular weight of 557.56 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-nitrothiophen-2-yl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole is sourced from PubChem (CID 25193490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).