1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[4-(2-ethoxy-3-pyridinyl)phenyl]-N-[2-(methylamino)ethyl]piperidine-4-carboxamide

C30H32F3N5O2 — CID 156502806

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'}

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).