[6-[3-(4-fluorophenyl)propylsulfanyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyridin-5-yl] hydrogen carbonate

C23H21F4NO3S — CID 67133490

About [6-[3-(4-fluorophenyl)propylsulfanyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyridin-5-yl] hydrogen carbonate

[6-[3-(4-fluorophenyl)propylsulfanyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyridin-5-yl] hydrogen carbonate (PubChem CID 67133490) has the molecular formula C23H21F4NO3S and a molecular weight of 467.48 g/mol. Its IUPAC name is [6-[3-(4-fluorophenyl)propylsulfanyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyridin-5-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [6-[3-(4-fluorophenyl)propylsulfanyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyridin-5-yl] hydrogen carbonate
• PubChem CID: 67133490
• Molecular Formula: C23H21F4NO3S
• Molecular Weight: 467.48 g/mol
• Exact Mass: 467.12
• IUPAC Name: [6-[3-(4-fluorophenyl)propylsulfanyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyridin-5-yl] hydrogen carbonate
• SMILES: O=C(O)OC1=C(SCCCc2ccc(F)cc2)N(Cc2cccc(C(F)(F)F)c2)CC=C1
• InChI: InChI=1S/C23H21F4NO3S/c24-19-10-8-16(9-11-19)5-3-13-32-21-20(31-22(29)30)7-2-12-28(21)15-17-4-1-6-18(14-17)23(25,26)27/h1-2,4,6-11,14H,3,5,12-13,15H2,(H,29,30)
• InChIKey: QSZKFQMVRBJVGN-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.48
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
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 [6-[3-(4-fluorophenyl)propylsulfanyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyridin-5-yl] hydrogen carbonate?

The IUPAC name of [6-[3-(4-fluorophenyl)propylsulfanyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyridin-5-yl] hydrogen carbonate (CID 67133490) is [6-[3-(4-fluorophenyl)propylsulfanyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyridin-5-yl] hydrogen carbonate.

What is the SMILES notation for [6-[3-(4-fluorophenyl)propylsulfanyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyridin-5-yl] hydrogen carbonate?

The canonical SMILES for [6-[3-(4-fluorophenyl)propylsulfanyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyridin-5-yl] hydrogen carbonate is O=C(O)OC1=C(SCCCc2ccc(F)cc2)N(Cc2cccc(C(F)(F)F)c2)CC=C1.

What is the InChIKey of [6-[3-(4-fluorophenyl)propylsulfanyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyridin-5-yl] hydrogen carbonate?

The InChIKey is QSZKFQMVRBJVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4NO3S/c24-19-10-8-16(9-11-19)5-3-13-32-21-20(31-22(29)30)7-2-12-28(21)15-17-4-1-6-18(14-17)23(25,26)27/h1-2,4,6-11,14H,3,5,12-13,15H2,(H,29,30).

What are the key properties of [6-[3-(4-fluorophenyl)propylsulfanyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyridin-5-yl] hydrogen carbonate?

[6-[3-(4-fluorophenyl)propylsulfanyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyridin-5-yl] hydrogen carbonate has a molecular weight of 467.48 g/mol, XLogP of 6.45, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[3-(4-fluorophenyl)propylsulfanyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyridin-5-yl] hydrogen carbonate is sourced from PubChem (CID 67133490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).