2-[2-methyl-4-[[N-(2-methylsulfanylethyl)-3-[4-(trifluoromethyl)phenyl]anilino]methyl]phenoxy]acetic acid

C26H26F3NO3S — CID 18448273

IUPAC2-[2-methyl-4-[[N-(2-methylsulfanylethyl)-3-[4-(trifluoromethyl)phenyl]anilino]methyl]phenoxy]acetic acid
SMILESCSCCN(Cc1ccc(OCC(=O)O)c(C)c1)c1cccc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C26H26F3NO3S/c1-18-14-19(6-11-24(18)33-17-25(31)32)16-30(12-13-34-2)23-5-3-4-21(15-23)20-7-9-22(10-8-20)26(27,28)29/h3-11,14-15H,12-13,16-17H2,1-2H3,(H,31,32)
InChIKeyMJEXFSLFJSRENW-UHFFFAOYSA-N
MW489.56 g/mol
LogP6.51
Rot. Bonds10

About 2-[2-methyl-4-[[N-(2-methylsulfanylethyl)-3-[4-(trifluoromethyl)phenyl]anilino]methyl]phenoxy]acetic acid

2-[2-methyl-4-[[N-(2-methylsulfanylethyl)-3-[4-(trifluoromethyl)phenyl]anilino]methyl]phenoxy]acetic acid (PubChem CID 18448273) has the molecular formula C26H26F3NO3S and a molecular weight of 489.56 g/mol. Its IUPAC name is 2-[2-methyl-4-[[N-(2-methylsulfanylethyl)-3-[4-(trifluoromethyl)phenyl]anilino]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[[N-(2-methylsulfanylethyl)-3-[4-(trifluoromethyl)phenyl]anilino]methyl]phenoxy]acetic acid
PubChem CID18448273
Molecular FormulaC26H26F3NO3S
Molecular Weight489.56 g/mol
Exact Mass489.16
IUPAC Name2-[2-methyl-4-[[N-(2-methylsulfanylethyl)-3-[4-(trifluoromethyl)phenyl]anilino]methyl]phenoxy]acetic acid
SMILESCSCCN(Cc1ccc(OCC(=O)O)c(C)c1)c1cccc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C26H26F3NO3S/c1-18-14-19(6-11-24(18)33-17-25(31)32)16-30(12-13-34-2)23-5-3-4-21(15-23)20-7-9-22(10-8-20)26(27,28)29/h3-11,14-15H,12-13,16-17H2,1-2H3,(H,31,32)
InChIKeyMJEXFSLFJSRENW-UHFFFAOYSA-N
XLogP6.51
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.56
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-methyl-4-[[N-(2-methylsulfanylethyl)-3-[4-(trifluoromethyl)phenyl]anilino]methyl]phenoxy]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

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[[N-(2-methylsulfanylethyl)-3-[4-(trifluoromethyl)phenyl]anilino]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[[N-(2-methylsulfanylethyl)-3-[4-(trifluoromethyl)phenyl]anilino]methyl]phenoxy]acetic acid (CID 18448273) is 2-[2-methyl-4-[[N-(2-methylsulfanylethyl)-3-[4-(trifluoromethyl)phenyl]anilino]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[[N-(2-methylsulfanylethyl)-3-[4-(trifluoromethyl)phenyl]anilino]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[[N-(2-methylsulfanylethyl)-3-[4-(trifluoromethyl)phenyl]anilino]methyl]phenoxy]acetic acid is CSCCN(Cc1ccc(OCC(=O)O)c(C)c1)c1cccc(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 2-[2-methyl-4-[[N-(2-methylsulfanylethyl)-3-[4-(trifluoromethyl)phenyl]anilino]methyl]phenoxy]acetic acid?
The InChIKey is MJEXFSLFJSRENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3NO3S/c1-18-14-19(6-11-24(18)33-17-25(31)32)16-30(12-13-34-2)23-5-3-4-21(15-23)20-7-9-22(10-8-20)26(27,28)29/h3-11,14-15H,12-13,16-17H2,1-2H3,(H,31,32).
What are the key properties of 2-[2-methyl-4-[[N-(2-methylsulfanylethyl)-3-[4-(trifluoromethyl)phenyl]anilino]methyl]phenoxy]acetic acid?
2-[2-methyl-4-[[N-(2-methylsulfanylethyl)-3-[4-(trifluoromethyl)phenyl]anilino]methyl]phenoxy]acetic acid has a molecular weight of 489.56 g/mol, XLogP of 6.51, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[[N-(2-methylsulfanylethyl)-3-[4-(trifluoromethyl)phenyl]anilino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 18448273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).