About 1-[4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
1-[4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide (PubChem CID 118622563) has the molecular formula C28H27F3N6O4
and a molecular weight of 568.56 g/mol. Its IUPAC name is 1-[4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide.
Molecular Properties
| Compound Name | 1-[4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide |
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| PubChem CID | 118622563 |
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| Molecular Formula | C28H27F3N6O4 |
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| Molecular Weight | 568.56 g/mol |
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| Exact Mass | 568.20 |
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| IUPAC Name | 1-[4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide |
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| SMILES | O=C(Cc1ccccc1)Nc1ccn(CCCCn2cc(C(=O)NCc3cccc(OC(F)(F)F)c3)nn2)c(=O)c1 |
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| InChI | InChI=1S/C28H27F3N6O4/c29-28(30,31)41-23-10-6-9-21(15-23)18-32-27(40)24-19-37(35-34-24)13-5-4-12-36-14-11-22(17-26(36)39)33-25(38)16-20-7-2-1-3-8-20/h1-3,6-11,14-15,17,19H,4-5,12-13,16,18H2,(H,32,40)(H,33,38) |
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| InChIKey | OEFACFUDHKSGKA-UHFFFAOYSA-N |
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| XLogP | 3.93 |
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| TPSA | 120.14 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 568.56 |
| LogP ≤ 5 | 3.93 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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-phenylacetyl)amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
The IUPAC name of 1-[4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide (CID 118622563) is 1-[4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide is O=C(Cc1ccccc1)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-phenylacetyl)amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
The InChIKey is OEFACFUDHKSGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N6O4/c29-28(30,31)41-23-10-6-9-21(15-23)18-32-27(40)24-19-37(35-34-24)13-5-4-12-36-14-11-22(17-26(36)39)33-25(38)16-20-7-2-1-3-8-20/h1-3,6-11,14-15,17,19H,4-5,12-13,16,18H2,(H,32,40)(H,33,38).
What are the key properties of 1-[4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
1-[4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide has a molecular weight of 568.56 g/mol, XLogP of 3.93, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-oxo-4-[(2-phenylacetyl)amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 118622563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).