1-(3-methylbutyl)-2-[3-[3-(trifluoromethyl)phenyl]propylsulfanyl]-2H-pyridine-3-carboxylic acid

C21H26F3NO2S — CID 67133696

IUPAC1-(3-methylbutyl)-2-[3-[3-(trifluoromethyl)phenyl]propylsulfanyl]-2H-pyridine-3-carboxylic acid
SMILESCC(C)CCN1C=CC=C(C(=O)O)C1SCCCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H26F3NO2S/c1-15(2)10-12-25-11-4-9-18(20(26)27)19(25)28-13-5-7-16-6-3-8-17(14-16)21(22,23)24/h3-4,6,8-9,11,14-15,19H,5,7,10,12-13H2,1-2H3,(H,26,27)
InChIKeyZTIFODIDOWKRTF-UHFFFAOYSA-N
MW413.51 g/mol
LogP5.58
Rot. Bonds9

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

1-(3-methylbutyl)-2-[3-[3-(trifluoromethyl)phenyl]propylsulfanyl]-2H-pyridine-3-carboxylic acid (PubChem CID 67133696) has the molecular formula C21H26F3NO2S and a molecular weight of 413.51 g/mol. Its IUPAC name is 1-(3-methylbutyl)-2-[3-[3-(trifluoromethyl)phenyl]propylsulfanyl]-2H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-methylbutyl)-2-[3-[3-(trifluoromethyl)phenyl]propylsulfanyl]-2H-pyridine-3-carboxylic acid
PubChem CID67133696
Molecular FormulaC21H26F3NO2S
Molecular Weight413.51 g/mol
Exact Mass413.16
IUPAC Name1-(3-methylbutyl)-2-[3-[3-(trifluoromethyl)phenyl]propylsulfanyl]-2H-pyridine-3-carboxylic acid
SMILESCC(C)CCN1C=CC=C(C(=O)O)C1SCCCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H26F3NO2S/c1-15(2)10-12-25-11-4-9-18(20(26)27)19(25)28-13-5-7-16-6-3-8-17(14-16)21(22,23)24/h3-4,6,8-9,11,14-15,19H,5,7,10,12-13H2,1-2H3,(H,26,27)
InChIKeyZTIFODIDOWKRTF-UHFFFAOYSA-N
XLogP5.58
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.51
LogP ≤ 55.58
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
2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(oxolan-3-ylmethyl)-2H-pyridine-3-carboxylic acid
CID 67133469
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
2-[3-(4-fluorophenyl)propylsulfanyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyridine-3-carboxylic acid
CID 67133489
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
2-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(2-methoxypropyl)-2H-pyridine-3-carboxylic acid
CID 67133549
1-(2-bicyclo[2.2.1]heptanylmethyl)-2-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridine-3-carboxylic acid
CID 67133553

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-2-[3-[3-(trifluoromethyl)phenyl]propylsulfanyl]-2H-pyridine-3-carboxylic acid?
The IUPAC name of 1-(3-methylbutyl)-2-[3-[3-(trifluoromethyl)phenyl]propylsulfanyl]-2H-pyridine-3-carboxylic acid (CID 67133696) is 1-(3-methylbutyl)-2-[3-[3-(trifluoromethyl)phenyl]propylsulfanyl]-2H-pyridine-3-carboxylic acid.
What is the SMILES notation for 1-(3-methylbutyl)-2-[3-[3-(trifluoromethyl)phenyl]propylsulfanyl]-2H-pyridine-3-carboxylic acid?
The canonical SMILES for 1-(3-methylbutyl)-2-[3-[3-(trifluoromethyl)phenyl]propylsulfanyl]-2H-pyridine-3-carboxylic acid is CC(C)CCN1C=CC=C(C(=O)O)C1SCCCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(3-methylbutyl)-2-[3-[3-(trifluoromethyl)phenyl]propylsulfanyl]-2H-pyridine-3-carboxylic acid?
The InChIKey is ZTIFODIDOWKRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3NO2S/c1-15(2)10-12-25-11-4-9-18(20(26)27)19(25)28-13-5-7-16-6-3-8-17(14-16)21(22,23)24/h3-4,6,8-9,11,14-15,19H,5,7,10,12-13H2,1-2H3,(H,26,27).
What are the key properties of 1-(3-methylbutyl)-2-[3-[3-(trifluoromethyl)phenyl]propylsulfanyl]-2H-pyridine-3-carboxylic acid?
1-(3-methylbutyl)-2-[3-[3-(trifluoromethyl)phenyl]propylsulfanyl]-2H-pyridine-3-carboxylic acid has a molecular weight of 413.51 g/mol, XLogP of 5.58, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-2-[3-[3-(trifluoromethyl)phenyl]propylsulfanyl]-2H-pyridine-3-carboxylic acid is sourced from PubChem (CID 67133696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).