2-[4-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-3-fluorophenyl]-5-pentylpyridine

C36H25F10NO2 — CID 58383638

About 2-[4-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-3-fluorophenyl]-5-pentylpyridine

2-[4-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-3-fluorophenyl]-5-pentylpyridine (PubChem CID 58383638) has the molecular formula C36H25F10NO2 and a molecular weight of 693.58 g/mol. Its IUPAC name is 2-[4-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-3-fluorophenyl]-5-pentylpyridine.

Molecular Properties

• Compound Name: 2-[4-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-3-fluorophenyl]-5-pentylpyridine
• PubChem CID: 58383638
• Molecular Formula: C36H25F10NO2
• Molecular Weight: 693.58 g/mol
• Exact Mass: 693.17
• IUPAC Name: 2-[4-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-3-fluorophenyl]-5-pentylpyridine
• SMILES: CCCCCc1ccc(-c2ccc(-c3ccc(C(F)(F)Oc4ccc(-c5cc(F)c(OC(F)(F)F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)nc1
• InChI: InChI=1S/C36H25F10NO2/c1-2-3-4-5-20-6-13-33(47-19-20)22-7-10-25(28(37)15-22)21-8-12-27(30(39)14-21)35(42,43)48-24-9-11-26(29(38)18-24)23-16-31(40)34(32(41)17-23)49-36(44,45)46/h6-19H,2-5H2,1H3
• InChIKey: CLEJPRAKLYOTNN-UHFFFAOYSA-N
• XLogP: 11.54
• TPSA: 31.35 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.58
LogP ≤ 5	11.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-3-fluorophenyl]-5-pentylpyridine?

The IUPAC name of 2-[4-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-3-fluorophenyl]-5-pentylpyridine (CID 58383638) is 2-[4-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-3-fluorophenyl]-5-pentylpyridine.

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

The canonical SMILES for 2-[4-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-3-fluorophenyl]-5-pentylpyridine is CCCCCc1ccc(-c2ccc(-c3ccc(C(F)(F)Oc4ccc(-c5cc(F)c(OC(F)(F)F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)nc1.

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

The InChIKey is CLEJPRAKLYOTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H25F10NO2/c1-2-3-4-5-20-6-13-33(47-19-20)22-7-10-25(28(37)15-22)21-8-12-27(30(39)14-21)35(42,43)48-24-9-11-26(29(38)18-24)23-16-31(40)34(32(41)17-23)49-36(44,45)46/h6-19H,2-5H2,1H3.

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

2-[4-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-3-fluorophenyl]-5-pentylpyridine has a molecular weight of 693.58 g/mol, XLogP of 11.54, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]-3-fluorophenyl]-5-pentylpyridine is sourced from PubChem (CID 58383638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).