About ethyl N-[[5-fluoro-2-(4-fluorophenyl)-2,3-dihydroinden-1-ylidene]amino]-N-[[4-(trifluoromethyl)phenyl]carbamoyl]carbamate
ethyl N-[[5-fluoro-2-(4-fluorophenyl)-2,3-dihydroinden-1-ylidene]amino]-N-[[4-(trifluoromethyl)phenyl]carbamoyl]carbamate (PubChem CID 57127800) has the molecular formula C26H20F5N3O3
and a molecular weight of 517.45 g/mol. Its IUPAC name is ethyl N-[[5-fluoro-2-(4-fluorophenyl)-2,3-dihydroinden-1-ylidene]amino]-N-[[4-(trifluoromethyl)phenyl]carbamoyl]carbamate.
Molecular Properties
| Compound Name | ethyl N-[[5-fluoro-2-(4-fluorophenyl)-2,3-dihydroinden-1-ylidene]amino]-N-[[4-(trifluoromethyl)phenyl]carbamoyl]carbamate |
|---|
| PubChem CID | 57127800 |
|---|
| Molecular Formula | C26H20F5N3O3 |
|---|
| Molecular Weight | 517.45 g/mol |
|---|
| Exact Mass | 517.14 |
|---|
| IUPAC Name | ethyl N-[[5-fluoro-2-(4-fluorophenyl)-2,3-dihydroinden-1-ylidene]amino]-N-[[4-(trifluoromethyl)phenyl]carbamoyl]carbamate |
|---|
| SMILES | CCOC(=O)N(N=C1c2ccc(F)cc2CC1c1ccc(F)cc1)C(=O)Nc1ccc(C(F)(F)F)cc1 |
|---|
| InChI | InChI=1S/C26H20F5N3O3/c1-2-37-25(36)34(24(35)32-20-10-5-17(6-11-20)26(29,30)31)33-23-21-12-9-19(28)13-16(21)14-22(23)15-3-7-18(27)8-4-15/h3-13,22H,2,14H2,1H3,(H,32,35) |
|---|
| InChIKey | UBKIDUXYMVYJQK-UHFFFAOYSA-N |
|---|
| XLogP | 6.72 |
|---|
| TPSA | 71.00 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 4 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 517.45 |
| LogP ≤ 5 | 6.72 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Analyze ethyl N-[[5-fluoro-2-(4-fluorophenyl)-2,3-dihydroinden-1-ylidene]amino]-N-[[4-(trifluoromethyl)phenyl]carbamoyl]carbamate 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 ethyl N-[[5-fluoro-2-(4-fluorophenyl)-2,3-dihydroinden-1-ylidene]amino]-N-[[4-(trifluoromethyl)phenyl]carbamoyl]carbamate?
The IUPAC name of ethyl N-[[5-fluoro-2-(4-fluorophenyl)-2,3-dihydroinden-1-ylidene]amino]-N-[[4-(trifluoromethyl)phenyl]carbamoyl]carbamate (CID 57127800) is ethyl N-[[5-fluoro-2-(4-fluorophenyl)-2,3-dihydroinden-1-ylidene]amino]-N-[[4-(trifluoromethyl)phenyl]carbamoyl]carbamate.
What is the SMILES notation for ethyl N-[[5-fluoro-2-(4-fluorophenyl)-2,3-dihydroinden-1-ylidene]amino]-N-[[4-(trifluoromethyl)phenyl]carbamoyl]carbamate?
The canonical SMILES for ethyl N-[[5-fluoro-2-(4-fluorophenyl)-2,3-dihydroinden-1-ylidene]amino]-N-[[4-(trifluoromethyl)phenyl]carbamoyl]carbamate is CCOC(=O)N(N=C1c2ccc(F)cc2CC1c1ccc(F)cc1)C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl N-[[5-fluoro-2-(4-fluorophenyl)-2,3-dihydroinden-1-ylidene]amino]-N-[[4-(trifluoromethyl)phenyl]carbamoyl]carbamate?
The InChIKey is UBKIDUXYMVYJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F5N3O3/c1-2-37-25(36)34(24(35)32-20-10-5-17(6-11-20)26(29,30)31)33-23-21-12-9-19(28)13-16(21)14-22(23)15-3-7-18(27)8-4-15/h3-13,22H,2,14H2,1H3,(H,32,35).
What are the key properties of ethyl N-[[5-fluoro-2-(4-fluorophenyl)-2,3-dihydroinden-1-ylidene]amino]-N-[[4-(trifluoromethyl)phenyl]carbamoyl]carbamate?
ethyl N-[[5-fluoro-2-(4-fluorophenyl)-2,3-dihydroinden-1-ylidene]amino]-N-[[4-(trifluoromethyl)phenyl]carbamoyl]carbamate has a molecular weight of 517.45 g/mol, XLogP of 6.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[5-fluoro-2-(4-fluorophenyl)-2,3-dihydroinden-1-ylidene]amino]-N-[[4-(trifluoromethyl)phenyl]carbamoyl]carbamate is sourced from PubChem (CID 57127800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).