About 1-[4-[2-oxo-4-[(2-thiophen-3-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
1-[4-[2-oxo-4-[(2-thiophen-3-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide (PubChem CID 118622096) has the molecular formula C26H25F3N6O4S
and a molecular weight of 574.59 g/mol. Its IUPAC name is 1-[4-[2-oxo-4-[(2-thiophen-3-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide.
Molecular Properties
| Compound Name | 1-[4-[2-oxo-4-[(2-thiophen-3-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide |
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| PubChem CID | 118622096 |
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| Molecular Formula | C26H25F3N6O4S |
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| Molecular Weight | 574.59 g/mol |
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| Exact Mass | 574.16 |
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| IUPAC Name | 1-[4-[2-oxo-4-[(2-thiophen-3-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide |
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| SMILES | O=C(Cc1ccsc1)Nc1ccn(CCCCn2cc(C(=O)NCc3cccc(OC(F)(F)F)c3)nn2)c(=O)c1 |
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| InChI | InChI=1S/C26H25F3N6O4S/c27-26(28,29)39-21-5-3-4-18(12-21)15-30-25(38)22-16-35(33-32-22)9-2-1-8-34-10-6-20(14-24(34)37)31-23(36)13-19-7-11-40-17-19/h3-7,10-12,14,16-17H,1-2,8-9,13,15H2,(H,30,38)(H,31,36) |
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| InChIKey | MPOWAJITJGHGHI-UHFFFAOYSA-N |
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| XLogP | 3.99 |
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| TPSA | 120.14 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 574.59 |
| LogP ≤ 5 | 3.99 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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 1-[4-[2-oxo-4-[(2-thiophen-3-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
The IUPAC name of 1-[4-[2-oxo-4-[(2-thiophen-3-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide (CID 118622096) is 1-[4-[2-oxo-4-[(2-thiophen-3-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[4-[2-oxo-4-[(2-thiophen-3-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[4-[2-oxo-4-[(2-thiophen-3-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide is O=C(Cc1ccsc1)Nc1ccn(CCCCn2cc(C(=O)NCc3cccc(OC(F)(F)F)c3)nn2)c(=O)c1.
What is the InChIKey of 1-[4-[2-oxo-4-[(2-thiophen-3-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
The InChIKey is MPOWAJITJGHGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6O4S/c27-26(28,29)39-21-5-3-4-18(12-21)15-30-25(38)22-16-35(33-32-22)9-2-1-8-34-10-6-20(14-24(34)37)31-23(36)13-19-7-11-40-17-19/h3-7,10-12,14,16-17H,1-2,8-9,13,15H2,(H,30,38)(H,31,36).
What are the key properties of 1-[4-[2-oxo-4-[(2-thiophen-3-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
1-[4-[2-oxo-4-[(2-thiophen-3-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide has a molecular weight of 574.59 g/mol, XLogP of 3.99, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-oxo-4-[(2-thiophen-3-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 118622096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).