3-[[5-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]methyl]pyridine

C35H35F3N2O — CID 170029760

About 3-[[5-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]methyl]pyridine

3-[[5-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]methyl]pyridine (PubChem CID 170029760) has the molecular formula C35H35F3N2O and a molecular weight of 556.67 g/mol. Its IUPAC name is 3-[[5-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]methyl]pyridine.

Molecular Properties

• Compound Name: 3-[[5-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]methyl]pyridine
• PubChem CID: 170029760
• Molecular Formula: C35H35F3N2O
• Molecular Weight: 556.67 g/mol
• Exact Mass: 556.27
• IUPAC Name: 3-[[5-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]methyl]pyridine
• SMILES: Cc1c(/C=C/c2cc(OCc3cccnc3)c(CN3CCCC[C@H]3C)cc2C(F)(F)F)cccc1-c1ccccc1
• InChI: InChI=1S/C35H35F3N2O/c1-25-10-6-7-19-40(25)23-31-20-33(35(36,37)38)30(21-34(31)41-24-27-11-9-18-39-22-27)17-16-28-14-8-15-32(26(28)2)29-12-4-3-5-13-29/h3-5,8-9,11-18,20-22,25H,6-7,10,19,23-24H2,1-2H3/b17-16+/t25-/m1/s1
• InChIKey: QXXMFCLFCSWSJG-YFDWJFFGSA-N
• XLogP: 9.20
• TPSA: 25.36 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.67
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]methyl]pyridine?

The IUPAC name of 3-[[5-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]methyl]pyridine (CID 170029760) is 3-[[5-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]methyl]pyridine.

What is the SMILES notation for 3-[[5-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]methyl]pyridine?

The canonical SMILES for 3-[[5-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]methyl]pyridine is Cc1c(/C=C/c2cc(OCc3cccnc3)c(CN3CCCC[C@H]3C)cc2C(F)(F)F)cccc1-c1ccccc1.

What is the InChIKey of 3-[[5-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]methyl]pyridine?

The InChIKey is QXXMFCLFCSWSJG-YFDWJFFGSA-N. The full InChI is InChI=1S/C35H35F3N2O/c1-25-10-6-7-19-40(25)23-31-20-33(35(36,37)38)30(21-34(31)41-24-27-11-9-18-39-22-27)17-16-28-14-8-15-32(26(28)2)29-12-4-3-5-13-29/h3-5,8-9,11-18,20-22,25H,6-7,10,19,23-24H2,1-2H3/b17-16+/t25-/m1/s1.

What are the key properties of 3-[[5-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]methyl]pyridine?

3-[[5-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]methyl]pyridine has a molecular weight of 556.67 g/mol, XLogP of 9.20, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]methyl]pyridine is sourced from PubChem (CID 170029760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).