2-[[6-(4-butoxyphenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid

C19H17F3N2O3S — CID 2139032

IUPAC2-[[6-(4-butoxyphenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid
SMILESCCCCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)O)n2)cc1
InChIInChI=1S/C19H17F3N2O3S/c1-2-3-8-27-13-6-4-12(5-7-13)16-9-15(19(20,21)22)14(10-23)18(24-16)28-11-17(25)26/h4-7,9H,2-3,8,11H2,1H3,(H,25,26)
InChIKeyWYMPXWBKIMANQJ-UHFFFAOYSA-N
MW410.42 g/mol
LogP4.99
Rot. Bonds8

About 2-[[6-(4-butoxyphenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid

2-[[6-(4-butoxyphenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid (PubChem CID 2139032) has the molecular formula C19H17F3N2O3S and a molecular weight of 410.42 g/mol. Its IUPAC name is 2-[[6-(4-butoxyphenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[6-(4-butoxyphenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid
PubChem CID2139032
Molecular FormulaC19H17F3N2O3S
Molecular Weight410.42 g/mol
Exact Mass410.09
IUPAC Name2-[[6-(4-butoxyphenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid
SMILESCCCCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)O)n2)cc1
InChIInChI=1S/C19H17F3N2O3S/c1-2-3-8-27-13-6-4-12(5-7-13)16-9-15(19(20,21)22)14(10-23)18(24-16)28-11-17(25)26/h4-7,9H,2-3,8,11H2,1H3,(H,25,26)
InChIKeyWYMPXWBKIMANQJ-UHFFFAOYSA-N
XLogP4.99
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[6-(4-butoxyphenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-Cyano-4-(2-methoxyphenyl)-6-phenyl-pyridin-2-yl)sulfanylethanoic acid
CID 1049793
{[3-Cyano-6-(4-methoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl}acetic acid
CID 1047171
6-(4-Methoxyphenyl)-2-(methylsulfinyl)-4-phenylnicotinonitrile
CID 697592
3-(6-Benzo[1,3]dioxol-5-yl-3-cyano-4-trifluoromethyl-pyridin-2-ylsulfanyl)-propionic acid ethyl ester
CID 1005424
2-[(3,4-Diethoxybenzyl)thio]-4-(methoxymethyl)-6-methylnicotinonitrile
CID 1045073
2-{[3-cyano-4-(4-methoxyphenyl)-6-phenylpyridin-2-yl]sulfanyl}-N,N-diethylacetamide
CID 1239697
Ethyl 4-[6-(1,3-benzodioxol-5-yl)-3-cyano-4-(trifluoromethyl)pyridin-2-yl]sulfanylbutanoate
CID 2036055
[4-(4-Chloro-phenyl)-3-cyano-6-(4-methoxy-phenyl)-pyridin-2-ylsulfanyl]-acetic acid
CID 1147343
Ethyl 4-{[6-(1,3-benzodioxol-5-yl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl}-3-oxobutanoate
CID 2010722
Phenyl {[3-cyano-4-(methoxymethyl)-6-methylpyridin-2-yl]thio}acetate
CID 755826
2-{[3-Cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl}-N-(4-ethoxyphenyl)acetamide
CID 3330912
2-((3-Cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl)sulfanyl)-N-(3-methylphenyl)acetamide
CID 3725176

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(4-butoxyphenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid?
The IUPAC name of 2-[[6-(4-butoxyphenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid (CID 2139032) is 2-[[6-(4-butoxyphenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[6-(4-butoxyphenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[6-(4-butoxyphenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid is CCCCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)O)n2)cc1.
What is the InChIKey of 2-[[6-(4-butoxyphenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid?
The InChIKey is WYMPXWBKIMANQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O3S/c1-2-3-8-27-13-6-4-12(5-7-13)16-9-15(19(20,21)22)14(10-23)18(24-16)28-11-17(25)26/h4-7,9H,2-3,8,11H2,1H3,(H,25,26).
What are the key properties of 2-[[6-(4-butoxyphenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid?
2-[[6-(4-butoxyphenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid has a molecular weight of 410.42 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(4-butoxyphenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetic acid is sourced from PubChem (CID 2139032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).