About 2-(4-methylsulfanylphenyl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole
2-(4-methylsulfanylphenyl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole (PubChem CID 25193899) has the molecular formula C28H27F3N6OS
and a molecular weight of 552.63 g/mol. Its IUPAC name is 2-(4-methylsulfanylphenyl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole.
Molecular Properties
| Compound Name | 2-(4-methylsulfanylphenyl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole |
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| PubChem CID | 25193899 |
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| Molecular Formula | C28H27F3N6OS |
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| Molecular Weight | 552.63 g/mol |
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| Exact Mass | 552.19 |
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| IUPAC Name | 2-(4-methylsulfanylphenyl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole |
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| SMILES | CSc1ccc(-c2nc3c(N4CCN(CCOc5cccc6[nH]c(C(F)(F)F)nc56)CC4)cccc3[nH]2)cc1 |
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| InChI | InChI=1S/C28H27F3N6OS/c1-39-19-10-8-18(9-11-19)26-32-20-4-2-6-22(24(20)34-26)37-14-12-36(13-15-37)16-17-38-23-7-3-5-21-25(23)35-27(33-21)28(29,30)31/h2-11H,12-17H2,1H3,(H,32,34)(H,33,35) |
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| InChIKey | WRUAWBZFCLBGQV-UHFFFAOYSA-N |
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| XLogP | 6.05 |
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| TPSA | 73.07 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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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 | 552.63 |
| LogP ≤ 5 | 6.05 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 2-(4-methylsulfanylphenyl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole?
The IUPAC name of 2-(4-methylsulfanylphenyl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole (CID 25193899) is 2-(4-methylsulfanylphenyl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole.
What is the SMILES notation for 2-(4-methylsulfanylphenyl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole?
The canonical SMILES for 2-(4-methylsulfanylphenyl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole is CSc1ccc(-c2nc3c(N4CCN(CCOc5cccc6[nH]c(C(F)(F)F)nc56)CC4)cccc3[nH]2)cc1.
What is the InChIKey of 2-(4-methylsulfanylphenyl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole?
The InChIKey is WRUAWBZFCLBGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N6OS/c1-39-19-10-8-18(9-11-19)26-32-20-4-2-6-22(24(20)34-26)37-14-12-36(13-15-37)16-17-38-23-7-3-5-21-25(23)35-27(33-21)28(29,30)31/h2-11H,12-17H2,1H3,(H,32,34)(H,33,35).
What are the key properties of 2-(4-methylsulfanylphenyl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole?
2-(4-methylsulfanylphenyl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole has a molecular weight of 552.63 g/mol, XLogP of 6.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfanylphenyl)-4-[4-[2-[[2-(trifluoromethyl)-1H-benzimidazol-4-yl]oxy]ethyl]piperazin-1-yl]-1H-benzimidazole is sourced from PubChem (CID 25193899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).