About 2-[1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-yl]-3-(trifluoromethyl)aniline
2-[1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-yl]-3-(trifluoromethyl)aniline (PubChem CID 87725786) has the molecular formula C24H16F6N6O
and a molecular weight of 518.42 g/mol. Its IUPAC name is 2-[1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-yl]-3-(trifluoromethyl)aniline.
Molecular Properties
| Compound Name | 2-[1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-yl]-3-(trifluoromethyl)aniline |
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| PubChem CID | 87725786 |
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| Molecular Formula | C24H16F6N6O |
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| Molecular Weight | 518.42 g/mol |
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| Exact Mass | 518.13 |
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| IUPAC Name | 2-[1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-yl]-3-(trifluoromethyl)aniline |
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| SMILES | Cn1c(-c2c(N)cccc2C(F)(F)F)nc2cc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)ccc21 |
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| InChI | InChI=1S/C24H16F6N6O/c1-36-18-6-5-12(9-16(18)34-22(36)20-14(23(25,26)27)3-2-4-15(20)31)37-13-7-8-32-17(10-13)21-33-11-19(35-21)24(28,29)30/h2-11H,31H2,1H3,(H,33,35) |
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| InChIKey | YPISJDVHVWCRMK-UHFFFAOYSA-N |
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| XLogP | 6.44 |
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| TPSA | 94.64 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 518.42 |
| LogP ≤ 5 | 6.44 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-yl]-3-(trifluoromethyl)aniline?
The IUPAC name of 2-[1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-yl]-3-(trifluoromethyl)aniline (CID 87725786) is 2-[1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-yl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 2-[1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-yl]-3-(trifluoromethyl)aniline?
The canonical SMILES for 2-[1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-yl]-3-(trifluoromethyl)aniline is Cn1c(-c2c(N)cccc2C(F)(F)F)nc2cc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)ccc21.
What is the InChIKey of 2-[1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-yl]-3-(trifluoromethyl)aniline?
The InChIKey is YPISJDVHVWCRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F6N6O/c1-36-18-6-5-12(9-16(18)34-22(36)20-14(23(25,26)27)3-2-4-15(20)31)37-13-7-8-32-17(10-13)21-33-11-19(35-21)24(28,29)30/h2-11H,31H2,1H3,(H,33,35).
What are the key properties of 2-[1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-yl]-3-(trifluoromethyl)aniline?
2-[1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-yl]-3-(trifluoromethyl)aniline has a molecular weight of 518.42 g/mol, XLogP of 6.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-yl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 87725786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).