About 5-[[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
5-[[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide (PubChem CID 118112498) has the molecular formula C23H28F3N3O5S
and a molecular weight of 515.55 g/mol. Its IUPAC name is 5-[[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide.
Molecular Properties
| Compound Name | 5-[[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide |
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| PubChem CID | 118112498 |
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| Molecular Formula | C23H28F3N3O5S |
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| Molecular Weight | 515.55 g/mol |
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| Exact Mass | 515.17 |
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| IUPAC Name | 5-[[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide |
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| SMILES | COCCOCC(=O)N1CCN(Cc2ccc(C(=O)NCc3ccccc3OC(F)(F)F)s2)CC1 |
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| InChI | InChI=1S/C23H28F3N3O5S/c1-32-12-13-33-16-21(30)29-10-8-28(9-11-29)15-18-6-7-20(35-18)22(31)27-14-17-4-2-3-5-19(17)34-23(24,25)26/h2-7H,8-16H2,1H3,(H,27,31) |
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| InChIKey | UQSCVCOSNTXSJS-UHFFFAOYSA-N |
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| XLogP | 2.88 |
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| TPSA | 80.34 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 515.55 |
| LogP ≤ 5 | 2.88 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
The IUPAC name of 5-[[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide (CID 118112498) is 5-[[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide is COCCOCC(=O)N1CCN(Cc2ccc(C(=O)NCc3ccccc3OC(F)(F)F)s2)CC1.
What is the InChIKey of 5-[[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
The InChIKey is UQSCVCOSNTXSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N3O5S/c1-32-12-13-33-16-21(30)29-10-8-28(9-11-29)15-18-6-7-20(35-18)22(31)27-14-17-4-2-3-5-19(17)34-23(24,25)26/h2-7H,8-16H2,1H3,(H,27,31).
What are the key properties of 5-[[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
5-[[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide has a molecular weight of 515.55 g/mol, XLogP of 2.88, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 118112498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).