2-[4-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]phenyl]-5-pentylpyrimidine

C34H26F6N2O — CID 58383520

About 2-[4-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]phenyl]-5-pentylpyrimidine

2-[4-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]phenyl]-5-pentylpyrimidine (PubChem CID 58383520) has the molecular formula C34H26F6N2O and a molecular weight of 592.58 g/mol. Its IUPAC name is 2-[4-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]phenyl]-5-pentylpyrimidine.

Molecular Properties

• Compound Name: 2-[4-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]phenyl]-5-pentylpyrimidine
• PubChem CID: 58383520
• Molecular Formula: C34H26F6N2O
• Molecular Weight: 592.58 g/mol
• Exact Mass: 592.19
• IUPAC Name: 2-[4-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]phenyl]-5-pentylpyrimidine
• SMILES: CCCCCc1cnc(-c2ccc(C(F)(F)Oc3ccc(-c4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)cc3)cc2)nc1
• InChI: InChI=1S/C34H26F6N2O/c1-2-3-4-5-21-19-41-33(42-20-21)23-6-11-26(12-7-23)34(39,40)43-27-13-8-22(9-14-27)24-10-15-28(29(35)16-24)25-17-30(36)32(38)31(37)18-25/h6-20H,2-5H2,1H3
• InChIKey: YNHXOKRJULAWFN-UHFFFAOYSA-N
• XLogP: 9.90
• TPSA: 35.01 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.58
LogP ≤ 5	9.90
H-Bond Donors ≤ 5	0
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-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]phenyl]-5-pentylpyrimidine?

The IUPAC name of 2-[4-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]phenyl]-5-pentylpyrimidine (CID 58383520) is 2-[4-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]phenyl]-5-pentylpyrimidine.

What is the SMILES notation for 2-[4-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]phenyl]-5-pentylpyrimidine?

The canonical SMILES for 2-[4-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]phenyl]-5-pentylpyrimidine is CCCCCc1cnc(-c2ccc(C(F)(F)Oc3ccc(-c4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)cc3)cc2)nc1.

What is the InChIKey of 2-[4-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]phenyl]-5-pentylpyrimidine?

The InChIKey is YNHXOKRJULAWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26F6N2O/c1-2-3-4-5-21-19-41-33(42-20-21)23-6-11-26(12-7-23)34(39,40)43-27-13-8-22(9-14-27)24-10-15-28(29(35)16-24)25-17-30(36)32(38)31(37)18-25/h6-20H,2-5H2,1H3.

What are the key properties of 2-[4-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]phenyl]-5-pentylpyrimidine?

2-[4-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]phenyl]-5-pentylpyrimidine has a molecular weight of 592.58 g/mol, XLogP of 9.90, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[difluoro-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]phenyl]-5-pentylpyrimidine is sourced from PubChem (CID 58383520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).