2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-(5-pentyl-1,3-dioxan-2-yl)pyrimidine

C32H26F8N2O3 — CID 58383523

About 2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-(5-pentyl-1,3-dioxan-2-yl)pyrimidine

2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-(5-pentyl-1,3-dioxan-2-yl)pyrimidine (PubChem CID 58383523) has the molecular formula C32H26F8N2O3 and a molecular weight of 638.56 g/mol. Its IUPAC name is 2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-(5-pentyl-1,3-dioxan-2-yl)pyrimidine.

Molecular Properties

• Compound Name: 2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-(5-pentyl-1,3-dioxan-2-yl)pyrimidine
• PubChem CID: 58383523
• Molecular Formula: C32H26F8N2O3
• Molecular Weight: 638.56 g/mol
• Exact Mass: 638.18
• IUPAC Name: 2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-(5-pentyl-1,3-dioxan-2-yl)pyrimidine
• SMILES: CCCCCC1COC(c2cnc(-c3cc(F)c(C(F)(F)Oc4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)nc2)OC1
• InChI: InChI=1S/C32H26F8N2O3/c1-2-3-4-5-17-15-43-31(44-16-17)20-13-41-30(42-14-20)19-10-24(34)28(25(35)11-19)32(39,40)45-21-6-7-22(23(33)12-21)18-8-26(36)29(38)27(37)9-18/h6-14,17,31H,2-5,15-16H2,1H3
• InChIKey: CCXGRRAJUGTOLQ-UHFFFAOYSA-N
• XLogP: 9.02
• TPSA: 53.47 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.56
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-(5-pentyl-1,3-dioxan-2-yl)pyrimidine?

The IUPAC name of 2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-(5-pentyl-1,3-dioxan-2-yl)pyrimidine (CID 58383523) is 2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-(5-pentyl-1,3-dioxan-2-yl)pyrimidine.

What is the SMILES notation for 2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-(5-pentyl-1,3-dioxan-2-yl)pyrimidine?

The canonical SMILES for 2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-(5-pentyl-1,3-dioxan-2-yl)pyrimidine is CCCCCC1COC(c2cnc(-c3cc(F)c(C(F)(F)Oc4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)nc2)OC1.

What is the InChIKey of 2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-(5-pentyl-1,3-dioxan-2-yl)pyrimidine?

The InChIKey is CCXGRRAJUGTOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F8N2O3/c1-2-3-4-5-17-15-43-31(44-16-17)20-13-41-30(42-14-20)19-10-24(34)28(25(35)11-19)32(39,40)45-21-6-7-22(23(33)12-21)18-8-26(36)29(38)27(37)9-18/h6-14,17,31H,2-5,15-16H2,1H3.

What are the key properties of 2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-(5-pentyl-1,3-dioxan-2-yl)pyrimidine?

2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-(5-pentyl-1,3-dioxan-2-yl)pyrimidine has a molecular weight of 638.56 g/mol, XLogP of 9.02, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-5-(5-pentyl-1,3-dioxan-2-yl)pyrimidine is sourced from PubChem (CID 58383523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).