About 1-[2-[ethyl-[1-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-5-methylphenyl]ethenyl N-propylethanimidate
1-[2-[ethyl-[1-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-5-methylphenyl]ethenyl N-propylethanimidate (PubChem CID 145383277) has the molecular formula C26H32F3N3O4
and a molecular weight of 507.55 g/mol. Its IUPAC name is 1-[2-[ethyl-[1-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-5-methylphenyl]ethenyl N-propylethanimidate.
Molecular Properties
| Compound Name | 1-[2-[ethyl-[1-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-5-methylphenyl]ethenyl N-propylethanimidate |
|---|
| PubChem CID | 145383277 |
|---|
| Molecular Formula | C26H32F3N3O4 |
|---|
| Molecular Weight | 507.55 g/mol |
|---|
| Exact Mass | 507.23 |
|---|
| IUPAC Name | 1-[2-[ethyl-[1-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-5-methylphenyl]ethenyl N-propylethanimidate |
|---|
| SMILES | C=C(O/C(C)=N/CCC)c1cc(C)ccc1C(=O)N(CC)C(C)COc1ccc(OC(F)(F)F)cn1 |
|---|
| InChI | InChI=1S/C26H32F3N3O4/c1-7-13-30-20(6)35-19(5)23-14-17(3)9-11-22(23)25(33)32(8-2)18(4)16-34-24-12-10-21(15-31-24)36-26(27,28)29/h9-12,14-15,18H,5,7-8,13,16H2,1-4,6H3/b30-20+ |
|---|
| InChIKey | NKMRESOQWLFNRP-TWKHWXDSSA-N |
|---|
| XLogP | 6.03 |
|---|
| TPSA | 73.25 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 11 |
|---|
| Heavy Atoms | 36 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 507.55 |
| LogP ≤ 5 | 6.03 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
|---|
Analyze 1-[2-[ethyl-[1-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-5-methylphenyl]ethenyl N-propylethanimidate 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-[2-[ethyl-[1-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-5-methylphenyl]ethenyl N-propylethanimidate?
The IUPAC name of 1-[2-[ethyl-[1-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-5-methylphenyl]ethenyl N-propylethanimidate (CID 145383277) is 1-[2-[ethyl-[1-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-5-methylphenyl]ethenyl N-propylethanimidate.
What is the SMILES notation for 1-[2-[ethyl-[1-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-5-methylphenyl]ethenyl N-propylethanimidate?
The canonical SMILES for 1-[2-[ethyl-[1-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-5-methylphenyl]ethenyl N-propylethanimidate is C=C(O/C(C)=N/CCC)c1cc(C)ccc1C(=O)N(CC)C(C)COc1ccc(OC(F)(F)F)cn1.
What is the InChIKey of 1-[2-[ethyl-[1-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-5-methylphenyl]ethenyl N-propylethanimidate?
The InChIKey is NKMRESOQWLFNRP-TWKHWXDSSA-N. The full InChI is InChI=1S/C26H32F3N3O4/c1-7-13-30-20(6)35-19(5)23-14-17(3)9-11-22(23)25(33)32(8-2)18(4)16-34-24-12-10-21(15-31-24)36-26(27,28)29/h9-12,14-15,18H,5,7-8,13,16H2,1-4,6H3/b30-20+.
What are the key properties of 1-[2-[ethyl-[1-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-5-methylphenyl]ethenyl N-propylethanimidate?
1-[2-[ethyl-[1-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-5-methylphenyl]ethenyl N-propylethanimidate has a molecular weight of 507.55 g/mol, XLogP of 6.03, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[ethyl-[1-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-5-methylphenyl]ethenyl N-propylethanimidate is sourced from PubChem (CID 145383277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).