About 5-[[4-(3-tert-butyl-1-methylpyrazole-5-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
5-[[4-(3-tert-butyl-1-methylpyrazole-5-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide (PubChem CID 118112569) has the molecular formula C27H32F3N5O2S
and a molecular weight of 547.65 g/mol. Its IUPAC name is 5-[[4-(3-tert-butyl-1-methylpyrazole-5-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide.
Molecular Properties
| Compound Name | 5-[[4-(3-tert-butyl-1-methylpyrazole-5-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide |
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| PubChem CID | 118112569 |
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| Molecular Formula | C27H32F3N5O2S |
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| Molecular Weight | 547.65 g/mol |
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| Exact Mass | 547.22 |
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| IUPAC Name | 5-[[4-(3-tert-butyl-1-methylpyrazole-5-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide |
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| SMILES | Cn1nc(C(C)(C)C)cc1C(=O)N1CCN(Cc2ccc(C(=O)NCc3ccccc3C(F)(F)F)s2)CC1 |
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| InChI | InChI=1S/C27H32F3N5O2S/c1-26(2,3)23-15-21(33(4)32-23)25(37)35-13-11-34(12-14-35)17-19-9-10-22(38-19)24(36)31-16-18-7-5-6-8-20(18)27(28,29)30/h5-10,15H,11-14,16-17H2,1-4H3,(H,31,36) |
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| InChIKey | QNTBLDBIEOVTBU-UHFFFAOYSA-N |
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| XLogP | 4.69 |
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| TPSA | 70.47 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 547.65 |
| LogP ≤ 5 | 4.69 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 5-[[4-(3-tert-butyl-1-methylpyrazole-5-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
The IUPAC name of 5-[[4-(3-tert-butyl-1-methylpyrazole-5-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide (CID 118112569) is 5-[[4-(3-tert-butyl-1-methylpyrazole-5-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[[4-(3-tert-butyl-1-methylpyrazole-5-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[[4-(3-tert-butyl-1-methylpyrazole-5-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide is Cn1nc(C(C)(C)C)cc1C(=O)N1CCN(Cc2ccc(C(=O)NCc3ccccc3C(F)(F)F)s2)CC1.
What is the InChIKey of 5-[[4-(3-tert-butyl-1-methylpyrazole-5-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
The InChIKey is QNTBLDBIEOVTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N5O2S/c1-26(2,3)23-15-21(33(4)32-23)25(37)35-13-11-34(12-14-35)17-19-9-10-22(38-19)24(36)31-16-18-7-5-6-8-20(18)27(28,29)30/h5-10,15H,11-14,16-17H2,1-4H3,(H,31,36).
What are the key properties of 5-[[4-(3-tert-butyl-1-methylpyrazole-5-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
5-[[4-(3-tert-butyl-1-methylpyrazole-5-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide has a molecular weight of 547.65 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(3-tert-butyl-1-methylpyrazole-5-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 118112569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).