4-ethenyl-1,2,3-trifluoro-5,6,6-trimethyl-3,4,5-tripyridin-2-yl-2-(pyridin-2-ylmethoxy)piperidine

C31H30F3N5O — CID 141385665

About 4-ethenyl-1,2,3-trifluoro-5,6,6-trimethyl-3,4,5-tripyridin-2-yl-2-(pyridin-2-ylmethoxy)piperidine

4-ethenyl-1,2,3-trifluoro-5,6,6-trimethyl-3,4,5-tripyridin-2-yl-2-(pyridin-2-ylmethoxy)piperidine (PubChem CID 141385665) has the molecular formula C31H30F3N5O and a molecular weight of 545.61 g/mol. Its IUPAC name is 4-ethenyl-1,2,3-trifluoro-5,6,6-trimethyl-3,4,5-tripyridin-2-yl-2-(pyridin-2-ylmethoxy)piperidine.

Molecular Properties

• Compound Name: 4-ethenyl-1,2,3-trifluoro-5,6,6-trimethyl-3,4,5-tripyridin-2-yl-2-(pyridin-2-ylmethoxy)piperidine
• PubChem CID: 141385665
• Molecular Formula: C31H30F3N5O
• Molecular Weight: 545.61 g/mol
• Exact Mass: 545.24
• IUPAC Name: 4-ethenyl-1,2,3-trifluoro-5,6,6-trimethyl-3,4,5-tripyridin-2-yl-2-(pyridin-2-ylmethoxy)piperidine
• SMILES: C=CC1(c2ccccn2)C(C)(c2ccccn2)C(C)(C)N(F)C(F)(OCc2ccccn2)C1(F)c1ccccn1
• InChI: InChI=1S/C31H30F3N5O/c1-5-29(25-16-8-12-20-37-25)28(4,24-15-7-11-19-36-24)27(2,3)39(34)31(33,40-22-23-14-6-10-18-35-23)30(29,32)26-17-9-13-21-38-26/h5-21H,1,22H2,2-4H3
• InChIKey: BBGJBWRIAMWWAP-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 64.03 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.61
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-1,2,3-trifluoro-5,6,6-trimethyl-3,4,5-tripyridin-2-yl-2-(pyridin-2-ylmethoxy)piperidine?

The IUPAC name of 4-ethenyl-1,2,3-trifluoro-5,6,6-trimethyl-3,4,5-tripyridin-2-yl-2-(pyridin-2-ylmethoxy)piperidine (CID 141385665) is 4-ethenyl-1,2,3-trifluoro-5,6,6-trimethyl-3,4,5-tripyridin-2-yl-2-(pyridin-2-ylmethoxy)piperidine.

What is the SMILES notation for 4-ethenyl-1,2,3-trifluoro-5,6,6-trimethyl-3,4,5-tripyridin-2-yl-2-(pyridin-2-ylmethoxy)piperidine?

The canonical SMILES for 4-ethenyl-1,2,3-trifluoro-5,6,6-trimethyl-3,4,5-tripyridin-2-yl-2-(pyridin-2-ylmethoxy)piperidine is C=CC1(c2ccccn2)C(C)(c2ccccn2)C(C)(C)N(F)C(F)(OCc2ccccn2)C1(F)c1ccccn1.

What is the InChIKey of 4-ethenyl-1,2,3-trifluoro-5,6,6-trimethyl-3,4,5-tripyridin-2-yl-2-(pyridin-2-ylmethoxy)piperidine?

The InChIKey is BBGJBWRIAMWWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N5O/c1-5-29(25-16-8-12-20-37-25)28(4,24-15-7-11-19-36-24)27(2,3)39(34)31(33,40-22-23-14-6-10-18-35-23)30(29,32)26-17-9-13-21-38-26/h5-21H,1,22H2,2-4H3.

What are the key properties of 4-ethenyl-1,2,3-trifluoro-5,6,6-trimethyl-3,4,5-tripyridin-2-yl-2-(pyridin-2-ylmethoxy)piperidine?

4-ethenyl-1,2,3-trifluoro-5,6,6-trimethyl-3,4,5-tripyridin-2-yl-2-(pyridin-2-ylmethoxy)piperidine has a molecular weight of 545.61 g/mol, XLogP of 6.33, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethenyl-1,2,3-trifluoro-5,6,6-trimethyl-3,4,5-tripyridin-2-yl-2-(pyridin-2-ylmethoxy)piperidine is sourced from PubChem (CID 141385665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).