About N-methyl-2-[4-[[5-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]thiophen-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxamide
N-methyl-2-[4-[[5-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]thiophen-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxamide (PubChem CID 118112674) has the molecular formula C25H26F3N5O3S
and a molecular weight of 533.58 g/mol. Its IUPAC name is N-methyl-2-[4-[[5-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]thiophen-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxamide.
Molecular Properties
| Compound Name | N-methyl-2-[4-[[5-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]thiophen-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxamide |
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| PubChem CID | 118112674 |
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| Molecular Formula | C25H26F3N5O3S |
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| Molecular Weight | 533.58 g/mol |
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| Exact Mass | 533.17 |
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| IUPAC Name | N-methyl-2-[4-[[5-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]thiophen-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxamide |
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| SMILES | CNC(=O)c1cccnc1N1CCN(Cc2ccc(C(=O)NCc3ccccc3OC(F)(F)F)s2)CC1 |
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| InChI | InChI=1S/C25H26F3N5O3S/c1-29-23(34)19-6-4-10-30-22(19)33-13-11-32(12-14-33)16-18-8-9-21(37-18)24(35)31-15-17-5-2-3-7-20(17)36-25(26,27)28/h2-10H,11-16H2,1H3,(H,29,34)(H,31,35) |
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| InChIKey | XTBNICZGKYZCTO-UHFFFAOYSA-N |
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| XLogP | 3.65 |
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| TPSA | 86.80 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 533.58 |
| LogP ≤ 5 | 3.65 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-methyl-2-[4-[[5-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]thiophen-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-methyl-2-[4-[[5-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]thiophen-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxamide (CID 118112674) is N-methyl-2-[4-[[5-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]thiophen-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-methyl-2-[4-[[5-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]thiophen-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-methyl-2-[4-[[5-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]thiophen-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxamide is CNC(=O)c1cccnc1N1CCN(Cc2ccc(C(=O)NCc3ccccc3OC(F)(F)F)s2)CC1.
What is the InChIKey of N-methyl-2-[4-[[5-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]thiophen-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxamide?
The InChIKey is XTBNICZGKYZCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O3S/c1-29-23(34)19-6-4-10-30-22(19)33-13-11-32(12-14-33)16-18-8-9-21(37-18)24(35)31-15-17-5-2-3-7-20(17)36-25(26,27)28/h2-10H,11-16H2,1H3,(H,29,34)(H,31,35).
What are the key properties of N-methyl-2-[4-[[5-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]thiophen-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxamide?
N-methyl-2-[4-[[5-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]thiophen-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxamide has a molecular weight of 533.58 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[4-[[5-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]thiophen-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 118112674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).