2-[4-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine

C36H32F9NO2 — CID 58383557

About 2-[4-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine

2-[4-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine (PubChem CID 58383557) has the molecular formula C36H32F9NO2 and a molecular weight of 681.64 g/mol. Its IUPAC name is 2-[4-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine.

Molecular Properties

• Compound Name: 2-[4-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine
• PubChem CID: 58383557
• Molecular Formula: C36H32F9NO2
• Molecular Weight: 681.64 g/mol
• Exact Mass: 681.23
• IUPAC Name: 2-[4-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine
• SMILES: CCCCCC1CCC(c2ccc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5ccc(OC(F)(F)F)c(F)c5)c(F)c4)c(F)c3)nc2)CC1
• InChI: InChI=1S/C36H32F9NO2/c1-2-3-4-5-21-6-8-22(9-7-21)24-11-14-32(46-20-24)23-10-13-27(28(37)16-23)25-17-30(39)34(31(40)18-25)35(41,42)47-26-12-15-33(29(38)19-26)48-36(43,44)45/h10-22H,2-9H2,1H3
• InChIKey: ODVNPOVFVCWOSQ-UHFFFAOYSA-N
• XLogP: 11.85
• TPSA: 31.35 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.64
LogP ≤ 5	11.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine?

The IUPAC name of 2-[4-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine (CID 58383557) is 2-[4-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine.

What is the SMILES notation for 2-[4-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine?

The canonical SMILES for 2-[4-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine is CCCCCC1CCC(c2ccc(-c3ccc(-c4cc(F)c(C(F)(F)Oc5ccc(OC(F)(F)F)c(F)c5)c(F)c4)c(F)c3)nc2)CC1.

What is the InChIKey of 2-[4-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine?

The InChIKey is ODVNPOVFVCWOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32F9NO2/c1-2-3-4-5-21-6-8-22(9-7-21)24-11-14-32(46-20-24)23-10-13-27(28(37)16-23)25-17-30(39)34(31(40)18-25)35(41,42)47-26-12-15-33(29(38)19-26)48-36(43,44)45/h10-22H,2-9H2,1H3.

What are the key properties of 2-[4-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine?

2-[4-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine has a molecular weight of 681.64 g/mol, XLogP of 11.85, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[difluoro-[3-fluoro-4-(trifluoromethoxy)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-(4-pentylcyclohexyl)pyridine is sourced from PubChem (CID 58383557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).