2-[4-[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]cyclohexyl]-5-methyl-5-pentyl-1,3-dioxan-2-ol

C34H36F6O3 — CID 126725169

About 2-[4-[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]cyclohexyl]-5-methyl-5-pentyl-1,3-dioxan-2-ol

2-[4-[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]cyclohexyl]-5-methyl-5-pentyl-1,3-dioxan-2-ol (PubChem CID 126725169) has the molecular formula C34H36F6O3 and a molecular weight of 606.65 g/mol. Its IUPAC name is 2-[4-[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]cyclohexyl]-5-methyl-5-pentyl-1,3-dioxan-2-ol.

Molecular Properties

• Compound Name: 2-[4-[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]cyclohexyl]-5-methyl-5-pentyl-1,3-dioxan-2-ol
• PubChem CID: 126725169
• Molecular Formula: C34H36F6O3
• Molecular Weight: 606.65 g/mol
• Exact Mass: 606.26
• IUPAC Name: 2-[4-[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]cyclohexyl]-5-methyl-5-pentyl-1,3-dioxan-2-ol
• SMILES: CCCCCC1(C)COC(O)(C2CCC(c3ccc(-c4cc(F)c(-c5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)CC2)OC1
• InChI: InChI=1S/C34H36F6O3/c1-3-4-5-12-33(2)18-42-34(41,43-19-33)24-9-6-20(7-10-24)21-8-11-25(26(35)13-21)22-14-27(36)31(28(37)15-22)23-16-29(38)32(40)30(39)17-23/h8,11,13-17,20,24,41H,3-7,9-10,12,18-19H2,1-2H3
• InChIKey: OZYVRYJBDZKGQY-UHFFFAOYSA-N
• XLogP: 9.41
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.65
LogP ≤ 5	9.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]cyclohexyl]-5-methyl-5-pentyl-1,3-dioxan-2-ol?

The IUPAC name of 2-[4-[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]cyclohexyl]-5-methyl-5-pentyl-1,3-dioxan-2-ol (CID 126725169) is 2-[4-[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]cyclohexyl]-5-methyl-5-pentyl-1,3-dioxan-2-ol.

What is the SMILES notation for 2-[4-[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]cyclohexyl]-5-methyl-5-pentyl-1,3-dioxan-2-ol?

The canonical SMILES for 2-[4-[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]cyclohexyl]-5-methyl-5-pentyl-1,3-dioxan-2-ol is CCCCCC1(C)COC(O)(C2CCC(c3ccc(-c4cc(F)c(-c5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)CC2)OC1.

What is the InChIKey of 2-[4-[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]cyclohexyl]-5-methyl-5-pentyl-1,3-dioxan-2-ol?

The InChIKey is OZYVRYJBDZKGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F6O3/c1-3-4-5-12-33(2)18-42-34(41,43-19-33)24-9-6-20(7-10-24)21-8-11-25(26(35)13-21)22-14-27(36)31(28(37)15-22)23-16-29(38)32(40)30(39)17-23/h8,11,13-17,20,24,41H,3-7,9-10,12,18-19H2,1-2H3.

What are the key properties of 2-[4-[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]cyclohexyl]-5-methyl-5-pentyl-1,3-dioxan-2-ol?

2-[4-[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]cyclohexyl]-5-methyl-5-pentyl-1,3-dioxan-2-ol has a molecular weight of 606.65 g/mol, XLogP of 9.41, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[3,5-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-3-fluorophenyl]cyclohexyl]-5-methyl-5-pentyl-1,3-dioxan-2-ol is sourced from PubChem (CID 126725169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).