About [2-[[1-(2-bromo-4-fluorophenyl)triazol-4-yl]methyl]piperidin-1-yl]-[1-(4-bromophenyl)-3,5-dimethylpyrazol-4-yl]methanone
[2-[[1-(2-bromo-4-fluorophenyl)triazol-4-yl]methyl]piperidin-1-yl]-[1-(4-bromophenyl)-3,5-dimethylpyrazol-4-yl]methanone (PubChem CID 166346973) has the molecular formula C26H25Br2FN6O
and a molecular weight of 616.33 g/mol. Its IUPAC name is [2-[[1-(2-bromo-4-fluorophenyl)triazol-4-yl]methyl]piperidin-1-yl]-[1-(4-bromophenyl)-3,5-dimethylpyrazol-4-yl]methanone.
Molecular Properties
| Compound Name | [2-[[1-(2-bromo-4-fluorophenyl)triazol-4-yl]methyl]piperidin-1-yl]-[1-(4-bromophenyl)-3,5-dimethylpyrazol-4-yl]methanone |
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| PubChem CID | 166346973 |
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| Molecular Formula | C26H25Br2FN6O |
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| Molecular Weight | 616.33 g/mol |
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| Exact Mass | 614.04 |
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| IUPAC Name | [2-[[1-(2-bromo-4-fluorophenyl)triazol-4-yl]methyl]piperidin-1-yl]-[1-(4-bromophenyl)-3,5-dimethylpyrazol-4-yl]methanone |
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| SMILES | Cc1nn(-c2ccc(Br)cc2)c(C)c1C(=O)N1CCCCC1Cc1cn(-c2ccc(F)cc2Br)nn1 |
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| InChI | InChI=1S/C26H25Br2FN6O/c1-16-25(17(2)35(31-16)21-9-6-18(27)7-10-21)26(36)33-12-4-3-5-22(33)14-20-15-34(32-30-20)24-11-8-19(29)13-23(24)28/h6-11,13,15,22H,3-5,12,14H2,1-2H3 |
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| InChIKey | OLFOVAAGDKODJP-UHFFFAOYSA-N |
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| XLogP | 5.97 |
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| TPSA | 68.84 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 616.33 |
| LogP ≤ 5 | 5.97 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of [2-[[1-(2-bromo-4-fluorophenyl)triazol-4-yl]methyl]piperidin-1-yl]-[1-(4-bromophenyl)-3,5-dimethylpyrazol-4-yl]methanone?
The IUPAC name of [2-[[1-(2-bromo-4-fluorophenyl)triazol-4-yl]methyl]piperidin-1-yl]-[1-(4-bromophenyl)-3,5-dimethylpyrazol-4-yl]methanone (CID 166346973) is [2-[[1-(2-bromo-4-fluorophenyl)triazol-4-yl]methyl]piperidin-1-yl]-[1-(4-bromophenyl)-3,5-dimethylpyrazol-4-yl]methanone.
What is the SMILES notation for [2-[[1-(2-bromo-4-fluorophenyl)triazol-4-yl]methyl]piperidin-1-yl]-[1-(4-bromophenyl)-3,5-dimethylpyrazol-4-yl]methanone?
The canonical SMILES for [2-[[1-(2-bromo-4-fluorophenyl)triazol-4-yl]methyl]piperidin-1-yl]-[1-(4-bromophenyl)-3,5-dimethylpyrazol-4-yl]methanone is Cc1nn(-c2ccc(Br)cc2)c(C)c1C(=O)N1CCCCC1Cc1cn(-c2ccc(F)cc2Br)nn1.
What is the InChIKey of [2-[[1-(2-bromo-4-fluorophenyl)triazol-4-yl]methyl]piperidin-1-yl]-[1-(4-bromophenyl)-3,5-dimethylpyrazol-4-yl]methanone?
The InChIKey is OLFOVAAGDKODJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Br2FN6O/c1-16-25(17(2)35(31-16)21-9-6-18(27)7-10-21)26(36)33-12-4-3-5-22(33)14-20-15-34(32-30-20)24-11-8-19(29)13-23(24)28/h6-11,13,15,22H,3-5,12,14H2,1-2H3.
What are the key properties of [2-[[1-(2-bromo-4-fluorophenyl)triazol-4-yl]methyl]piperidin-1-yl]-[1-(4-bromophenyl)-3,5-dimethylpyrazol-4-yl]methanone?
[2-[[1-(2-bromo-4-fluorophenyl)triazol-4-yl]methyl]piperidin-1-yl]-[1-(4-bromophenyl)-3,5-dimethylpyrazol-4-yl]methanone has a molecular weight of 616.33 g/mol, XLogP of 5.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[1-(2-bromo-4-fluorophenyl)triazol-4-yl]methyl]piperidin-1-yl]-[1-(4-bromophenyl)-3,5-dimethylpyrazol-4-yl]methanone is sourced from PubChem (CID 166346973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).