About 1-[4-[2-oxo-4-[(2-thiophen-2-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
1-[4-[2-oxo-4-[(2-thiophen-2-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide (PubChem CID 118622544) 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-2-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide.
Molecular Properties
| Compound Name | 1-[4-[2-oxo-4-[(2-thiophen-2-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide |
|---|
| PubChem CID | 118622544 |
|---|
| Molecular Formula | C26H25F3N6O4S |
|---|
| Molecular Weight | 574.59 g/mol |
|---|
| Exact Mass | 574.16 |
|---|
| IUPAC Name | 1-[4-[2-oxo-4-[(2-thiophen-2-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide |
|---|
| SMILES | O=C(Cc1cccs1)Nc1ccn(CCCCn2cc(C(=O)NCc3cccc(OC(F)(F)F)c3)nn2)c(=O)c1 |
|---|
| InChI | InChI=1S/C26H25F3N6O4S/c27-26(28,29)39-20-6-3-5-18(13-20)16-30-25(38)22-17-35(33-32-22)10-2-1-9-34-11-8-19(14-24(34)37)31-23(36)15-21-7-4-12-40-21/h3-8,11-14,17H,1-2,9-10,15-16H2,(H,30,38)(H,31,36) |
|---|
| InChIKey | SNWFSQZYRZIMNV-UHFFFAOYSA-N |
|---|
| XLogP | 3.99 |
|---|
| TPSA | 120.14 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 12 |
|---|
| Heavy Atoms | 40 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| 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'} |
|---|
Analyze 1-[4-[2-oxo-4-[(2-thiophen-2-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 1-[4-[2-oxo-4-[(2-thiophen-2-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
The IUPAC name of 1-[4-[2-oxo-4-[(2-thiophen-2-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide (CID 118622544) is 1-[4-[2-oxo-4-[(2-thiophen-2-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-2-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[4-[2-oxo-4-[(2-thiophen-2-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide is O=C(Cc1cccs1)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-2-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
The InChIKey is SNWFSQZYRZIMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6O4S/c27-26(28,29)39-20-6-3-5-18(13-20)16-30-25(38)22-17-35(33-32-22)10-2-1-9-34-11-8-19(14-24(34)37)31-23(36)15-21-7-4-12-40-21/h3-8,11-14,17H,1-2,9-10,15-16H2,(H,30,38)(H,31,36).
What are the key properties of 1-[4-[2-oxo-4-[(2-thiophen-2-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
1-[4-[2-oxo-4-[(2-thiophen-2-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-2-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 118622544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).