About 1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[4-(2-ethoxy-3-pyridinyl)phenyl]-N-[2-(methylamino)ethyl]piperidine-4-carboxamide
1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[4-(2-ethoxy-3-pyridinyl)phenyl]-N-[2-(methylamino)ethyl]piperidine-4-carboxamide (PubChem CID 156502806) has the molecular formula C30H32F3N5O2
and a molecular weight of 551.61 g/mol. Its IUPAC name is 1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[4-(2-ethoxy-3-pyridinyl)phenyl]-N-[2-(methylamino)ethyl]piperidine-4-carboxamide.
Molecular Properties
| Compound Name | 1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[4-(2-ethoxy-3-pyridinyl)phenyl]-N-[2-(methylamino)ethyl]piperidine-4-carboxamide |
|---|
| PubChem CID | 156502806 |
|---|
| Molecular Formula | C30H32F3N5O2 |
|---|
| Molecular Weight | 551.61 g/mol |
|---|
| Exact Mass | 551.25 |
|---|
| IUPAC Name | 1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[4-(2-ethoxy-3-pyridinyl)phenyl]-N-[2-(methylamino)ethyl]piperidine-4-carboxamide |
|---|
| SMILES | CCOc1ncccc1-c1ccc(C2(C(=O)NCCNC)CCN(c3ccc(C(F)(F)F)cc3C#N)CC2)cc1 |
|---|
| InChI | InChI=1S/C30H32F3N5O2/c1-3-40-27-25(5-4-14-36-27)21-6-8-23(9-7-21)29(28(39)37-16-15-35-2)12-17-38(18-13-29)26-11-10-24(30(31,32)33)19-22(26)20-34/h4-11,14,19,35H,3,12-13,15-18H2,1-2H3,(H,37,39) |
|---|
| InChIKey | ZTVLGPHKKYAEII-UHFFFAOYSA-N |
|---|
| XLogP | 4.91 |
|---|
| TPSA | 90.28 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 40 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 551.61 |
| LogP ≤ 5 | 4.91 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze 1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[4-(2-ethoxy-3-pyridinyl)phenyl]-N-[2-(methylamino)ethyl]piperidine-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-[2-cyano-4-(trifluoromethyl)phenyl]-4-[4-(2-ethoxy-3-pyridinyl)phenyl]-N-[2-(methylamino)ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[4-(2-ethoxy-3-pyridinyl)phenyl]-N-[2-(methylamino)ethyl]piperidine-4-carboxamide (CID 156502806) is 1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[4-(2-ethoxy-3-pyridinyl)phenyl]-N-[2-(methylamino)ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[4-(2-ethoxy-3-pyridinyl)phenyl]-N-[2-(methylamino)ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[4-(2-ethoxy-3-pyridinyl)phenyl]-N-[2-(methylamino)ethyl]piperidine-4-carboxamide is CCOc1ncccc1-c1ccc(C2(C(=O)NCCNC)CCN(c3ccc(C(F)(F)F)cc3C#N)CC2)cc1.
What is the InChIKey of 1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[4-(2-ethoxy-3-pyridinyl)phenyl]-N-[2-(methylamino)ethyl]piperidine-4-carboxamide?
The InChIKey is ZTVLGPHKKYAEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N5O2/c1-3-40-27-25(5-4-14-36-27)21-6-8-23(9-7-21)29(28(39)37-16-15-35-2)12-17-38(18-13-29)26-11-10-24(30(31,32)33)19-22(26)20-34/h4-11,14,19,35H,3,12-13,15-18H2,1-2H3,(H,37,39).
What are the key properties of 1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[4-(2-ethoxy-3-pyridinyl)phenyl]-N-[2-(methylamino)ethyl]piperidine-4-carboxamide?
1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[4-(2-ethoxy-3-pyridinyl)phenyl]-N-[2-(methylamino)ethyl]piperidine-4-carboxamide has a molecular weight of 551.61 g/mol, XLogP of 4.91, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[4-(2-ethoxy-3-pyridinyl)phenyl]-N-[2-(methylamino)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 156502806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).