About 2-[4-[[5-[[4-methoxy-2-(trifluoromethoxy)phenyl]methylcarbamoyl]thiophen-2-yl]methyl]piperazin-1-yl]-N-methylpyridine-3-carboxamide
2-[4-[[5-[[4-methoxy-2-(trifluoromethoxy)phenyl]methylcarbamoyl]thiophen-2-yl]methyl]piperazin-1-yl]-N-methylpyridine-3-carboxamide (PubChem CID 118112626) has the molecular formula C26H28F3N5O4S
and a molecular weight of 563.60 g/mol. Its IUPAC name is 2-[4-[[5-[[4-methoxy-2-(trifluoromethoxy)phenyl]methylcarbamoyl]thiophen-2-yl]methyl]piperazin-1-yl]-N-methylpyridine-3-carboxamide.
Molecular Properties
| Compound Name | 2-[4-[[5-[[4-methoxy-2-(trifluoromethoxy)phenyl]methylcarbamoyl]thiophen-2-yl]methyl]piperazin-1-yl]-N-methylpyridine-3-carboxamide |
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| PubChem CID | 118112626 |
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| Molecular Formula | C26H28F3N5O4S |
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| Molecular Weight | 563.60 g/mol |
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| Exact Mass | 563.18 |
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| IUPAC Name | 2-[4-[[5-[[4-methoxy-2-(trifluoromethoxy)phenyl]methylcarbamoyl]thiophen-2-yl]methyl]piperazin-1-yl]-N-methylpyridine-3-carboxamide |
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| SMILES | CNC(=O)c1cccnc1N1CCN(Cc2ccc(C(=O)NCc3ccc(OC)cc3OC(F)(F)F)s2)CC1 |
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| InChI | InChI=1S/C26H28F3N5O4S/c1-30-24(35)20-4-3-9-31-23(20)34-12-10-33(11-13-34)16-19-7-8-22(39-19)25(36)32-15-17-5-6-18(37-2)14-21(17)38-26(27,28)29/h3-9,14H,10-13,15-16H2,1-2H3,(H,30,35)(H,32,36) |
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| InChIKey | PIYAINQTCIJASL-UHFFFAOYSA-N |
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| XLogP | 3.66 |
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| TPSA | 96.03 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 563.60 |
| LogP ≤ 5 | 3.66 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[[5-[[4-methoxy-2-(trifluoromethoxy)phenyl]methylcarbamoyl]thiophen-2-yl]methyl]piperazin-1-yl]-N-methylpyridine-3-carboxamide?
The IUPAC name of 2-[4-[[5-[[4-methoxy-2-(trifluoromethoxy)phenyl]methylcarbamoyl]thiophen-2-yl]methyl]piperazin-1-yl]-N-methylpyridine-3-carboxamide (CID 118112626) is 2-[4-[[5-[[4-methoxy-2-(trifluoromethoxy)phenyl]methylcarbamoyl]thiophen-2-yl]methyl]piperazin-1-yl]-N-methylpyridine-3-carboxamide.
What is the SMILES notation for 2-[4-[[5-[[4-methoxy-2-(trifluoromethoxy)phenyl]methylcarbamoyl]thiophen-2-yl]methyl]piperazin-1-yl]-N-methylpyridine-3-carboxamide?
The canonical SMILES for 2-[4-[[5-[[4-methoxy-2-(trifluoromethoxy)phenyl]methylcarbamoyl]thiophen-2-yl]methyl]piperazin-1-yl]-N-methylpyridine-3-carboxamide is CNC(=O)c1cccnc1N1CCN(Cc2ccc(C(=O)NCc3ccc(OC)cc3OC(F)(F)F)s2)CC1.
What is the InChIKey of 2-[4-[[5-[[4-methoxy-2-(trifluoromethoxy)phenyl]methylcarbamoyl]thiophen-2-yl]methyl]piperazin-1-yl]-N-methylpyridine-3-carboxamide?
The InChIKey is PIYAINQTCIJASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O4S/c1-30-24(35)20-4-3-9-31-23(20)34-12-10-33(11-13-34)16-19-7-8-22(39-19)25(36)32-15-17-5-6-18(37-2)14-21(17)38-26(27,28)29/h3-9,14H,10-13,15-16H2,1-2H3,(H,30,35)(H,32,36).
What are the key properties of 2-[4-[[5-[[4-methoxy-2-(trifluoromethoxy)phenyl]methylcarbamoyl]thiophen-2-yl]methyl]piperazin-1-yl]-N-methylpyridine-3-carboxamide?
2-[4-[[5-[[4-methoxy-2-(trifluoromethoxy)phenyl]methylcarbamoyl]thiophen-2-yl]methyl]piperazin-1-yl]-N-methylpyridine-3-carboxamide has a molecular weight of 563.60 g/mol, XLogP of 3.66, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-[[4-methoxy-2-(trifluoromethoxy)phenyl]methylcarbamoyl]thiophen-2-yl]methyl]piperazin-1-yl]-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 118112626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).