About 5-[[4-(3-methyl-2-pyridinyl)-3-oxopiperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
5-[[4-(3-methyl-2-pyridinyl)-3-oxopiperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide (PubChem CID 118112670) has the molecular formula C24H23F3N4O3S
and a molecular weight of 504.53 g/mol. Its IUPAC name is 5-[[4-(3-methyl-2-pyridinyl)-3-oxopiperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide.
Molecular Properties
| Compound Name | 5-[[4-(3-methyl-2-pyridinyl)-3-oxopiperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide |
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| PubChem CID | 118112670 |
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| Molecular Formula | C24H23F3N4O3S |
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| Molecular Weight | 504.53 g/mol |
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| Exact Mass | 504.14 |
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| IUPAC Name | 5-[[4-(3-methyl-2-pyridinyl)-3-oxopiperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide |
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| SMILES | Cc1cccnc1N1CCN(Cc2ccc(C(=O)NCc3ccccc3OC(F)(F)F)s2)CC1=O |
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| InChI | InChI=1S/C24H23F3N4O3S/c1-16-5-4-10-28-22(16)31-12-11-30(15-21(31)32)14-18-8-9-20(35-18)23(33)29-13-17-6-2-3-7-19(17)34-24(25,26)27/h2-10H,11-15H2,1H3,(H,29,33) |
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| InChIKey | YCEYJXDWVOZRNC-UHFFFAOYSA-N |
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| XLogP | 4.13 |
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| TPSA | 74.77 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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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 | 504.53 |
| LogP ≤ 5 | 4.13 |
| 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-methyl-2-pyridinyl)-3-oxopiperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
The IUPAC name of 5-[[4-(3-methyl-2-pyridinyl)-3-oxopiperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide (CID 118112670) is 5-[[4-(3-methyl-2-pyridinyl)-3-oxopiperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[[4-(3-methyl-2-pyridinyl)-3-oxopiperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[[4-(3-methyl-2-pyridinyl)-3-oxopiperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide is Cc1cccnc1N1CCN(Cc2ccc(C(=O)NCc3ccccc3OC(F)(F)F)s2)CC1=O.
What is the InChIKey of 5-[[4-(3-methyl-2-pyridinyl)-3-oxopiperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
The InChIKey is YCEYJXDWVOZRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O3S/c1-16-5-4-10-28-22(16)31-12-11-30(15-21(31)32)14-18-8-9-20(35-18)23(33)29-13-17-6-2-3-7-19(17)34-24(25,26)27/h2-10H,11-15H2,1H3,(H,29,33).
What are the key properties of 5-[[4-(3-methyl-2-pyridinyl)-3-oxopiperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
5-[[4-(3-methyl-2-pyridinyl)-3-oxopiperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide has a molecular weight of 504.53 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(3-methyl-2-pyridinyl)-3-oxopiperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 118112670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).