5-butyl-2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]pyridine

C24H16F7NO — CID 129036375

About 5-butyl-2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]pyridine

5-butyl-2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]pyridine (PubChem CID 129036375) has the molecular formula C24H16F7NO and a molecular weight of 467.38 g/mol. Its IUPAC name is 5-butyl-2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]pyridine.

Molecular Properties

• Compound Name: 5-butyl-2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]pyridine
• PubChem CID: 129036375
• Molecular Formula: C24H16F7NO
• Molecular Weight: 467.38 g/mol
• Exact Mass: 467.11
• IUPAC Name: 5-butyl-2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]pyridine
• SMILES: CCCCc1ccc(C#Cc2cc(F)c(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2)nc1
• InChI: InChI=1S/C24H16F7NO/c1-2-3-4-14-5-7-16(32-13-14)8-6-15-9-18(25)22(19(26)10-15)24(30,31)33-17-11-20(27)23(29)21(28)12-17/h5,7,9-13H,2-4H2,1H3
• InChIKey: HEIZWUZVSSFRDI-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 22.12 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.38
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]pyridine?

The IUPAC name of 5-butyl-2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]pyridine (CID 129036375) is 5-butyl-2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]pyridine.

What is the SMILES notation for 5-butyl-2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]pyridine?

The canonical SMILES for 5-butyl-2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]pyridine is CCCCc1ccc(C#Cc2cc(F)c(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2)nc1.

What is the InChIKey of 5-butyl-2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]pyridine?

The InChIKey is HEIZWUZVSSFRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F7NO/c1-2-3-4-14-5-7-16(32-13-14)8-6-15-9-18(25)22(19(26)10-15)24(30,31)33-17-11-20(27)23(29)21(28)12-17/h5,7,9-13H,2-4H2,1H3.

What are the key properties of 5-butyl-2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]pyridine?

5-butyl-2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]pyridine has a molecular weight of 467.38 g/mol, XLogP of 6.65, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-butyl-2-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]pyridine is sourced from PubChem (CID 129036375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).