(3,4,5-trifluorophenyl) 4-[[2,6-difluoro-4-[5-(4-pentylcyclohexyl)-2-pyridinyl]phenyl]-difluoromethoxy]-2,6-difluorobenzoate

C36H30F9NO3 — CID 58383482

About (3,4,5-trifluorophenyl) 4-[[2,6-difluoro-4-[5-(4-pentylcyclohexyl)-2-pyridinyl]phenyl]-difluoromethoxy]-2,6-difluorobenzoate

(3,4,5-trifluorophenyl) 4-[[2,6-difluoro-4-[5-(4-pentylcyclohexyl)-2-pyridinyl]phenyl]-difluoromethoxy]-2,6-difluorobenzoate (PubChem CID 58383482) has the molecular formula C36H30F9NO3 and a molecular weight of 695.62 g/mol. Its IUPAC name is (3,4,5-trifluorophenyl) 4-[[2,6-difluoro-4-[5-(4-pentylcyclohexyl)-2-pyridinyl]phenyl]-difluoromethoxy]-2,6-difluorobenzoate.

Molecular Properties

• Compound Name: (3,4,5-trifluorophenyl) 4-[[2,6-difluoro-4-[5-(4-pentylcyclohexyl)-2-pyridinyl]phenyl]-difluoromethoxy]-2,6-difluorobenzoate
• PubChem CID: 58383482
• Molecular Formula: C36H30F9NO3
• Molecular Weight: 695.62 g/mol
• Exact Mass: 695.21
• IUPAC Name: (3,4,5-trifluorophenyl) 4-[[2,6-difluoro-4-[5-(4-pentylcyclohexyl)-2-pyridinyl]phenyl]-difluoromethoxy]-2,6-difluorobenzoate
• SMILES: CCCCCC1CCC(c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(C(=O)Oc5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)nc2)CC1
• InChI: InChI=1S/C36H30F9NO3/c1-2-3-4-5-19-6-8-20(9-7-19)21-10-11-31(46-18-21)22-12-27(39)33(28(40)13-22)36(44,45)49-24-16-25(37)32(26(38)17-24)35(47)48-23-14-29(41)34(43)30(42)15-23/h10-20H,2-9H2,1H3
• InChIKey: ZUNGIIHXDYXJAH-UHFFFAOYSA-N
• XLogP: 10.92
• TPSA: 48.42 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.62
LogP ≤ 5	10.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3,4,5-trifluorophenyl) 4-[[2,6-difluoro-4-[5-(4-pentylcyclohexyl)-2-pyridinyl]phenyl]-difluoromethoxy]-2,6-difluorobenzoate?

The IUPAC name of (3,4,5-trifluorophenyl) 4-[[2,6-difluoro-4-[5-(4-pentylcyclohexyl)-2-pyridinyl]phenyl]-difluoromethoxy]-2,6-difluorobenzoate (CID 58383482) is (3,4,5-trifluorophenyl) 4-[[2,6-difluoro-4-[5-(4-pentylcyclohexyl)-2-pyridinyl]phenyl]-difluoromethoxy]-2,6-difluorobenzoate.

What is the SMILES notation for (3,4,5-trifluorophenyl) 4-[[2,6-difluoro-4-[5-(4-pentylcyclohexyl)-2-pyridinyl]phenyl]-difluoromethoxy]-2,6-difluorobenzoate?

The canonical SMILES for (3,4,5-trifluorophenyl) 4-[[2,6-difluoro-4-[5-(4-pentylcyclohexyl)-2-pyridinyl]phenyl]-difluoromethoxy]-2,6-difluorobenzoate is CCCCCC1CCC(c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c(C(=O)Oc5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)nc2)CC1.

What is the InChIKey of (3,4,5-trifluorophenyl) 4-[[2,6-difluoro-4-[5-(4-pentylcyclohexyl)-2-pyridinyl]phenyl]-difluoromethoxy]-2,6-difluorobenzoate?

The InChIKey is ZUNGIIHXDYXJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30F9NO3/c1-2-3-4-5-19-6-8-20(9-7-19)21-10-11-31(46-18-21)22-12-27(39)33(28(40)13-22)36(44,45)49-24-16-25(37)32(26(38)17-24)35(47)48-23-14-29(41)34(43)30(42)15-23/h10-20H,2-9H2,1H3.

What are the key properties of (3,4,5-trifluorophenyl) 4-[[2,6-difluoro-4-[5-(4-pentylcyclohexyl)-2-pyridinyl]phenyl]-difluoromethoxy]-2,6-difluorobenzoate?

(3,4,5-trifluorophenyl) 4-[[2,6-difluoro-4-[5-(4-pentylcyclohexyl)-2-pyridinyl]phenyl]-difluoromethoxy]-2,6-difluorobenzoate has a molecular weight of 695.62 g/mol, XLogP of 10.92, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3,4,5-trifluorophenyl) 4-[[2,6-difluoro-4-[5-(4-pentylcyclohexyl)-2-pyridinyl]phenyl]-difluoromethoxy]-2,6-difluorobenzoate is sourced from PubChem (CID 58383482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).