5-but-3-enyl-2-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]pyridine

C34H20F9NO — CID 58383679

About 5-but-3-enyl-2-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]pyridine

5-but-3-enyl-2-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]pyridine (PubChem CID 58383679) has the molecular formula C34H20F9NO and a molecular weight of 629.52 g/mol. Its IUPAC name is 5-but-3-enyl-2-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]pyridine.

Molecular Properties

• Compound Name: 5-but-3-enyl-2-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]pyridine
• PubChem CID: 58383679
• Molecular Formula: C34H20F9NO
• Molecular Weight: 629.52 g/mol
• Exact Mass: 629.14
• IUPAC Name: 5-but-3-enyl-2-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]pyridine
• SMILES: C=CCCc1ccc(-c2ccc(-c3cc(F)c(C(F)(F)Oc4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)nc1
• InChI: InChI=1S/C34H20F9NO/c1-2-3-4-18-5-10-31(44-17-18)19-6-8-23(25(35)11-19)20-12-27(37)32(28(38)13-20)34(42,43)45-22-7-9-24(26(36)16-22)21-14-29(39)33(41)30(40)15-21/h2,5-17H,1,3-4H2
• InChIKey: CYTRRFVDGMCTGF-UHFFFAOYSA-N
• XLogP: 10.30
• TPSA: 22.12 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.52
LogP ≤ 5	10.30
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-but-3-enyl-2-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]pyridine?

The IUPAC name of 5-but-3-enyl-2-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]pyridine (CID 58383679) is 5-but-3-enyl-2-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]pyridine.

What is the SMILES notation for 5-but-3-enyl-2-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]pyridine?

The canonical SMILES for 5-but-3-enyl-2-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]pyridine is C=CCCc1ccc(-c2ccc(-c3cc(F)c(C(F)(F)Oc4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)nc1.

What is the InChIKey of 5-but-3-enyl-2-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]pyridine?

The InChIKey is CYTRRFVDGMCTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20F9NO/c1-2-3-4-18-5-10-31(44-17-18)19-6-8-23(25(35)11-19)20-12-27(37)32(28(38)13-20)34(42,43)45-22-7-9-24(26(36)16-22)21-14-29(39)33(41)30(40)15-21/h2,5-17H,1,3-4H2.

What are the key properties of 5-but-3-enyl-2-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]pyridine?

5-but-3-enyl-2-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]pyridine has a molecular weight of 629.52 g/mol, XLogP of 10.30, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-but-3-enyl-2-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]pyridine is sourced from PubChem (CID 58383679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).