2-[4-[[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentylpyrimidine

C35H24F10N2O2 — CID 58383412

About 2-[4-[[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentylpyrimidine

2-[4-[[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentylpyrimidine (PubChem CID 58383412) has the molecular formula C35H24F10N2O2 and a molecular weight of 694.57 g/mol. Its IUPAC name is 2-[4-[[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentylpyrimidine.

Molecular Properties

• Compound Name: 2-[4-[[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentylpyrimidine
• PubChem CID: 58383412
• Molecular Formula: C35H24F10N2O2
• Molecular Weight: 694.57 g/mol
• Exact Mass: 694.17
• IUPAC Name: 2-[4-[[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentylpyrimidine
• SMILES: CCCCCc1cnc(-c2cc(F)c(C(F)(F)Oc3ccc(-c4ccc(-c5cc(F)c(OC(F)(F)F)c(F)c5)c(F)c4)cc3)c(F)c2)nc1
• InChI: InChI=1S/C35H24F10N2O2/c1-2-3-4-5-19-17-46-33(47-18-19)23-15-27(37)31(28(38)16-23)34(41,42)48-24-9-6-20(7-10-24)21-8-11-25(26(36)12-21)22-13-29(39)32(30(40)14-22)49-35(43,44)45/h6-18H,2-5H2,1H3
• InChIKey: DOCXNDPQFFAWRY-UHFFFAOYSA-N
• XLogP: 10.93
• TPSA: 44.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.57
LogP ≤ 5	10.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentylpyrimidine?

The IUPAC name of 2-[4-[[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentylpyrimidine (CID 58383412) is 2-[4-[[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentylpyrimidine.

What is the SMILES notation for 2-[4-[[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentylpyrimidine?

The canonical SMILES for 2-[4-[[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentylpyrimidine is CCCCCc1cnc(-c2cc(F)c(C(F)(F)Oc3ccc(-c4ccc(-c5cc(F)c(OC(F)(F)F)c(F)c5)c(F)c4)cc3)c(F)c2)nc1.

What is the InChIKey of 2-[4-[[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentylpyrimidine?

The InChIKey is DOCXNDPQFFAWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24F10N2O2/c1-2-3-4-5-19-17-46-33(47-18-19)23-15-27(37)31(28(38)16-23)34(41,42)48-24-9-6-20(7-10-24)21-8-11-25(26(36)12-21)22-13-29(39)32(30(40)14-22)49-35(43,44)45/h6-18H,2-5H2,1H3.

What are the key properties of 2-[4-[[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentylpyrimidine?

2-[4-[[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentylpyrimidine has a molecular weight of 694.57 g/mol, XLogP of 10.93, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenyl]phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-pentylpyrimidine is sourced from PubChem (CID 58383412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).