About 6-[2-tert-butyl-5-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one
6-[2-tert-butyl-5-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one (PubChem CID 177184576) has the molecular formula C30H33F3N6O2
and a molecular weight of 566.63 g/mol. Its IUPAC name is 6-[2-tert-butyl-5-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one.
Molecular Properties
| Compound Name | 6-[2-tert-butyl-5-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one |
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| PubChem CID | 177184576 |
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| Molecular Formula | C30H33F3N6O2 |
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| Molecular Weight | 566.63 g/mol |
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| Exact Mass | 566.26 |
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| IUPAC Name | 6-[2-tert-butyl-5-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one |
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| SMILES | Cn1cc(-c2cc3nc(C(C)(C)C)n(-c4cc(C5CCOCC5)c5c(c4)n(C)c(=O)n5C)c3cc2C(F)(F)F)cn1 |
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| InChI | InChI=1S/C30H33F3N6O2/c1-29(2,3)27-35-23-13-20(18-15-34-36(4)16-18)22(30(31,32)33)14-24(23)39(27)19-11-21(17-7-9-41-10-8-17)26-25(12-19)37(5)28(40)38(26)6/h11-17H,7-10H2,1-6H3 |
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| InChIKey | DIJWDCYXMVUROA-UHFFFAOYSA-N |
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| XLogP | 5.83 |
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| TPSA | 71.80 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 566.63 |
| LogP ≤ 5 | 5.83 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 6-[2-tert-butyl-5-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one?
The IUPAC name of 6-[2-tert-butyl-5-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one (CID 177184576) is 6-[2-tert-butyl-5-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one.
What is the SMILES notation for 6-[2-tert-butyl-5-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one?
The canonical SMILES for 6-[2-tert-butyl-5-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one is Cn1cc(-c2cc3nc(C(C)(C)C)n(-c4cc(C5CCOCC5)c5c(c4)n(C)c(=O)n5C)c3cc2C(F)(F)F)cn1.
What is the InChIKey of 6-[2-tert-butyl-5-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one?
The InChIKey is DIJWDCYXMVUROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N6O2/c1-29(2,3)27-35-23-13-20(18-15-34-36(4)16-18)22(30(31,32)33)14-24(23)39(27)19-11-21(17-7-9-41-10-8-17)26-25(12-19)37(5)28(40)38(26)6/h11-17H,7-10H2,1-6H3.
What are the key properties of 6-[2-tert-butyl-5-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one?
6-[2-tert-butyl-5-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one has a molecular weight of 566.63 g/mol, XLogP of 5.83, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-tert-butyl-5-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one is sourced from PubChem (CID 177184576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).