About tert-butyl 5-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate
tert-butyl 5-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate (PubChem CID 25054925) has the molecular formula C26H22ClF4N5O4
and a molecular weight of 579.94 g/mol. Its IUPAC name is tert-butyl 5-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 5-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate |
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| PubChem CID | 25054925 |
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| Molecular Formula | C26H22ClF4N5O4 |
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| Molecular Weight | 579.94 g/mol |
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| Exact Mass | 579.13 |
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| IUPAC Name | tert-butyl 5-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate |
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| SMILES | COc1nc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)c(C(=O)OC(C)(C)C)n1-c1ccc(F)cc1 |
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| InChI | InChI=1S/C26H22ClF4N5O4/c1-25(2,3)40-23(38)19-21(34-24(39-4)35(19)16-11-7-15(28)8-12-16)33-22(37)18-13-32-36(20(18)26(29,30)31)17-9-5-14(27)6-10-17/h5-13H,1-4H3,(H,33,37) |
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| InChIKey | KVJDSTPWTHVREE-UHFFFAOYSA-N |
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| XLogP | 6.09 |
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| TPSA | 100.27 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 579.94 |
| LogP ≤ 5 | 6.09 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 5-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate?
The IUPAC name of tert-butyl 5-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate (CID 25054925) is tert-butyl 5-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate.
What is the SMILES notation for tert-butyl 5-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate?
The canonical SMILES for tert-butyl 5-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate is COc1nc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)c(C(=O)OC(C)(C)C)n1-c1ccc(F)cc1.
What is the InChIKey of tert-butyl 5-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate?
The InChIKey is KVJDSTPWTHVREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF4N5O4/c1-25(2,3)40-23(38)19-21(34-24(39-4)35(19)16-11-7-15(28)8-12-16)33-22(37)18-13-32-36(20(18)26(29,30)31)17-9-5-14(27)6-10-17/h5-13H,1-4H3,(H,33,37).
What are the key properties of tert-butyl 5-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate?
tert-butyl 5-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate has a molecular weight of 579.94 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylate is sourced from PubChem (CID 25054925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).