2-[3-(4-fluorophenyl)propylsulfanyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyridine-3-carboxylic acid

C23H21F4NO2S — CID 67133489

IUPAC2-[3-(4-fluorophenyl)propylsulfanyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyridine-3-carboxylic acid
SMILESO=C(O)C1=CC=CN(Cc2cccc(C(F)(F)F)c2)C1SCCCc1ccc(F)cc1
InChIInChI=1S/C23H21F4NO2S/c24-19-10-8-16(9-11-19)5-3-13-31-21-20(22(29)30)7-2-12-28(21)15-17-4-1-6-18(14-17)23(25,26)27/h1-2,4,6-12,14,21H,3,5,13,15H2,(H,29,30)
InChIKeyVJJIDWYTDPNIBO-UHFFFAOYSA-N
MW451.49 g/mol
LogP5.88
Rot. Bonds8

About 2-[3-(4-fluorophenyl)propylsulfanyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyridine-3-carboxylic acid

2-[3-(4-fluorophenyl)propylsulfanyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyridine-3-carboxylic acid (PubChem CID 67133489) has the molecular formula C23H21F4NO2S and a molecular weight of 451.49 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)propylsulfanyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)propylsulfanyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyridine-3-carboxylic acid
PubChem CID67133489
Molecular FormulaC23H21F4NO2S
Molecular Weight451.49 g/mol
Exact Mass451.12
IUPAC Name2-[3-(4-fluorophenyl)propylsulfanyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyridine-3-carboxylic acid
SMILESO=C(O)C1=CC=CN(Cc2cccc(C(F)(F)F)c2)C1SCCCc1ccc(F)cc1
InChIInChI=1S/C23H21F4NO2S/c24-19-10-8-16(9-11-19)5-3-13-31-21-20(22(29)30)7-2-12-28(21)15-17-4-1-6-18(14-17)23(25,26)27/h1-2,4,6-12,14,21H,3,5,13,15H2,(H,29,30)
InChIKeyVJJIDWYTDPNIBO-UHFFFAOYSA-N
XLogP5.88
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.49
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(7-bicyclo[2.2.1]heptanylmethyl)-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid
CID 67132427
1-[(3,5-difluorophenyl)methyl]-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid
CID 67133465
2-[3-(4-fluorophenyl)propylsulfanyl]-1-[2-(2-methylphenyl)ethyl]-2H-pyridine-3-carboxylic acid
CID 67133467
1-(3,3-dimethylbutyl)-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid
CID 67133473
2-[3-(3,4-difluorophenyl)-3,3-difluoropropyl]sulfanyl-1-(3-methylbutyl)-2H-pyridine-3-carboxylic acid
CID 67133475
1-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-[3-fluoro-5-(trifluoromethyl)phenyl]propylsulfanyl]-2H-pyridine-3-carboxylic acid
CID 67133491
1-[(3,4-difluorophenyl)methyl]-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid
CID 67133493
1-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(3,4,5-trifluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid
CID 67133528
1-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid
CID 67133553
2-[4-(3,4-difluorophenyl)butylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridine-3-carboxylic acid
CID 67133566
2-[4-(3-fluorophenyl)butan-2-ylsulfanyl]-1-(3-methylbutyl)-2H-pyridine-3-carboxylic acid
CID 67133580
1-butyl-2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-2H-pyridine-3-carboxylic acid
CID 67133582

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)propylsulfanyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyridine-3-carboxylic acid?
The IUPAC name of 2-[3-(4-fluorophenyl)propylsulfanyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyridine-3-carboxylic acid (CID 67133489) is 2-[3-(4-fluorophenyl)propylsulfanyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[3-(4-fluorophenyl)propylsulfanyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyridine-3-carboxylic acid?
The canonical SMILES for 2-[3-(4-fluorophenyl)propylsulfanyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyridine-3-carboxylic acid is O=C(O)C1=CC=CN(Cc2cccc(C(F)(F)F)c2)C1SCCCc1ccc(F)cc1.
What is the InChIKey of 2-[3-(4-fluorophenyl)propylsulfanyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyridine-3-carboxylic acid?
The InChIKey is VJJIDWYTDPNIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4NO2S/c24-19-10-8-16(9-11-19)5-3-13-31-21-20(22(29)30)7-2-12-28(21)15-17-4-1-6-18(14-17)23(25,26)27/h1-2,4,6-12,14,21H,3,5,13,15H2,(H,29,30).
What are the key properties of 2-[3-(4-fluorophenyl)propylsulfanyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyridine-3-carboxylic acid?
2-[3-(4-fluorophenyl)propylsulfanyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyridine-3-carboxylic acid has a molecular weight of 451.49 g/mol, XLogP of 5.88, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)propylsulfanyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyridine-3-carboxylic acid is sourced from PubChem (CID 67133489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).