About 2-[1-(4-ethoxyphenyl)piperidin-4-yl]oxy-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone
2-[1-(4-ethoxyphenyl)piperidin-4-yl]oxy-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone (PubChem CID 58576560) has the molecular formula C27H33F3N4O5
and a molecular weight of 550.58 g/mol. Its IUPAC name is 2-[1-(4-ethoxyphenyl)piperidin-4-yl]oxy-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone.
Molecular Properties
| Compound Name | 2-[1-(4-ethoxyphenyl)piperidin-4-yl]oxy-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone |
|---|
| PubChem CID | 58576560 |
|---|
| Molecular Formula | C27H33F3N4O5 |
|---|
| Molecular Weight | 550.58 g/mol |
|---|
| Exact Mass | 550.24 |
|---|
| IUPAC Name | 2-[1-(4-ethoxyphenyl)piperidin-4-yl]oxy-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone |
|---|
| SMILES | CCOc1ccc(N2CCC(OCC(=O)N3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1 |
|---|
| InChI | InChI=1S/C27H33F3N4O5/c1-2-38-22-6-4-21(5-7-22)32-15-11-23(12-16-32)39-18-26(35)33-13-9-19(10-14-33)31-20-3-8-25(34(36)37)24(17-20)27(28,29)30/h3-8,17,19,23,31H,2,9-16,18H2,1H3 |
|---|
| InChIKey | XSWAAFLIRIGFAM-UHFFFAOYSA-N |
|---|
| XLogP | 5.10 |
|---|
| TPSA | 97.18 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 550.58 |
| LogP ≤ 5 | 5.10 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Analyze 2-[1-(4-ethoxyphenyl)piperidin-4-yl]oxy-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone 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 2-[1-(4-ethoxyphenyl)piperidin-4-yl]oxy-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone?
The IUPAC name of 2-[1-(4-ethoxyphenyl)piperidin-4-yl]oxy-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone (CID 58576560) is 2-[1-(4-ethoxyphenyl)piperidin-4-yl]oxy-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[1-(4-ethoxyphenyl)piperidin-4-yl]oxy-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone?
The canonical SMILES for 2-[1-(4-ethoxyphenyl)piperidin-4-yl]oxy-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone is CCOc1ccc(N2CCC(OCC(=O)N3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1.
What is the InChIKey of 2-[1-(4-ethoxyphenyl)piperidin-4-yl]oxy-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone?
The InChIKey is XSWAAFLIRIGFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N4O5/c1-2-38-22-6-4-21(5-7-22)32-15-11-23(12-16-32)39-18-26(35)33-13-9-19(10-14-33)31-20-3-8-25(34(36)37)24(17-20)27(28,29)30/h3-8,17,19,23,31H,2,9-16,18H2,1H3.
What are the key properties of 2-[1-(4-ethoxyphenyl)piperidin-4-yl]oxy-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone?
2-[1-(4-ethoxyphenyl)piperidin-4-yl]oxy-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone has a molecular weight of 550.58 g/mol, XLogP of 5.10, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-ethoxyphenyl)piperidin-4-yl]oxy-1-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone is sourced from PubChem (CID 58576560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).