5-cyclobutyl-2-[4-[4-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dioxane;5-cyclobutyl-2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]cyclohexyl]-1,3-dioxane

C₅₆H₅₀F₁₆O₇ — CID 159614764

About 5-cyclobutyl-2-[4-[4-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dioxane;5-cyclobutyl-2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]cyclohexyl]-1,3-dioxane

5-cyclobutyl-2-[4-[4-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dioxane;5-cyclobutyl-2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]cyclohexyl]-1,3-dioxane (PubChem CID 159614764) has the molecular formula C₅₆H₅₀F₁₆O₇ and a molecular weight of 1138.98 g/mol. Its IUPAC name is 5-cyclobutyl-2-[4-[4-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dioxane;5-cyclobutyl-2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]cyclohexyl]-1,3-dioxane.

Molecular Properties

• Compound Name: 5-cyclobutyl-2-[4-[4-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dioxane;5-cyclobutyl-2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]cyclohexyl]-1,3-dioxane
• PubChem CID: 159614764
• Molecular Formula: C₅₆H₅₀F₁₆O₇
• Molecular Weight: 1138.98 g/mol
• Exact Mass: 1138.33
• IUPAC Name: 5-cyclobutyl-2-[4-[4-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dioxane;5-cyclobutyl-2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]cyclohexyl]-1,3-dioxane
• SMILES: Cc1c(F)cc(OC(F)(F)c2c(F)cc(-c3ccc(C4OCC(C5CCC5)CO4)cc3F)cc2F)cc1F.Fc1cc(OC(F)(F)c2c(F)cc(C3CCC(C4OCC(C5CCC5)CO4)CC3)cc2F)cc(F)c1OC(F)(F)F
• InChI: InChI=1S/C28H27F9O4.C28H23F7O3/c29-20-8-17(15-4-6-16(7-5-15)26-38-12-18(13-39-26)14-2-1-3-14)9-21(30)24(20)27(33,34)40-19-10-22(31)25(23(32)11-19)41-28(35,36)37;1-14-21(29)10-19(11-22(14)30)38-28(34,35)26-24(32)8-17(9-25(26)33)20-6-5-16(7-23(20)31)27-36-12-18(13-37-27)15-3-2-4-15/h8-11,14-16,18,26H,1-7,12-13H2;5-11,15,18,27H,2-4,12-13H2,1H3
• InChIKey: MNDKZMZWXGIMDF-UHFFFAOYSA-N
• XLogP: 16.28
• TPSA: 64.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1138.98
LogP ≤ 5	16.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-cyclobutyl-2-[4-[4-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dioxane;5-cyclobutyl-2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]cyclohexyl]-1,3-dioxane?

The IUPAC name of 5-cyclobutyl-2-[4-[4-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dioxane;5-cyclobutyl-2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]cyclohexyl]-1,3-dioxane (CID 159614764) is 5-cyclobutyl-2-[4-[4-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dioxane;5-cyclobutyl-2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]cyclohexyl]-1,3-dioxane.

What is the SMILES notation for 5-cyclobutyl-2-[4-[4-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dioxane;5-cyclobutyl-2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]cyclohexyl]-1,3-dioxane?

The canonical SMILES for 5-cyclobutyl-2-[4-[4-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dioxane;5-cyclobutyl-2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]cyclohexyl]-1,3-dioxane is Cc1c(F)cc(OC(F)(F)c2c(F)cc(-c3ccc(C4OCC(C5CCC5)CO4)cc3F)cc2F)cc1F.Fc1cc(OC(F)(F)c2c(F)cc(C3CCC(C4OCC(C5CCC5)CO4)CC3)cc2F)cc(F)c1OC(F)(F)F.

What is the InChIKey of 5-cyclobutyl-2-[4-[4-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dioxane;5-cyclobutyl-2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]cyclohexyl]-1,3-dioxane?

The InChIKey is MNDKZMZWXGIMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F9O4.C28H23F7O3/c29-20-8-17(15-4-6-16(7-5-15)26-38-12-18(13-39-26)14-2-1-3-14)9-21(30)24(20)27(33,34)40-19-10-22(31)25(23(32)11-19)41-28(35,36)37;1-14-21(29)10-19(11-22(14)30)38-28(34,35)26-24(32)8-17(9-25(26)33)20-6-5-16(7-23(20)31)27-36-12-18(13-37-27)15-3-2-4-15/h8-11,14-16,18,26H,1-7,12-13H2;5-11,15,18,27H,2-4,12-13H2,1H3.

What are the key properties of 5-cyclobutyl-2-[4-[4-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dioxane;5-cyclobutyl-2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]cyclohexyl]-1,3-dioxane?

5-cyclobutyl-2-[4-[4-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dioxane;5-cyclobutyl-2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]cyclohexyl]-1,3-dioxane has a molecular weight of 1138.98 g/mol, XLogP of 16.28, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclobutyl-2-[4-[4-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dioxane;5-cyclobutyl-2-[4-[4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluorophenyl]cyclohexyl]-1,3-dioxane is sourced from PubChem (CID 159614764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159614764 — identifiers, structure, computed properties (public domain)

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