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'}

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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).