About 4-[[3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
4-[[3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 57391519) has the molecular formula C25H18F6N8O2
and a molecular weight of 576.46 g/mol. Its IUPAC name is 4-[[3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide.
Molecular Properties
| Compound Name | 4-[[3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide |
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| PubChem CID | 57391519 |
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| Molecular Formula | C25H18F6N8O2 |
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| Molecular Weight | 576.46 g/mol |
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| Exact Mass | 576.15 |
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| IUPAC Name | 4-[[3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide |
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| SMILES | Cn1/c(=N\c2ccc(OC(F)(F)F)cc2)n(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)c2cc(C(F)(F)F)ccc21 |
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| InChI | InChI=1S/C25H18F6N8O2/c1-38-19-11-6-16(24(26,27)28)12-20(19)39(23(38)32-17-7-9-18(10-8-17)41-25(29,30)31)13-14-2-4-15(5-3-14)21(40)33-22-34-36-37-35-22/h2-12H,13H2,1H3,(H2,33,34,35,36,37,40)/b32-23+ |
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| InChIKey | FVYMLQKMUWTKBV-AWSUPERCSA-N |
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| XLogP | 4.94 |
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| TPSA | 115.01 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 576.46 |
| LogP ≤ 5 | 4.94 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 4-[[3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 4-[[3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 57391519) is 4-[[3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 4-[[3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 4-[[3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide is Cn1/c(=N\c2ccc(OC(F)(F)F)cc2)n(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 4-[[3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is FVYMLQKMUWTKBV-AWSUPERCSA-N. The full InChI is InChI=1S/C25H18F6N8O2/c1-38-19-11-6-16(24(26,27)28)12-20(19)39(23(38)32-17-7-9-18(10-8-17)41-25(29,30)31)13-14-2-4-15(5-3-14)21(40)33-22-34-36-37-35-22/h2-12H,13H2,1H3,(H2,33,34,35,36,37,40)/b32-23+.
What are the key properties of 4-[[3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
4-[[3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 576.46 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 57391519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).