2-[2,5-dimethyl-4-[2-methyl-4-[[4-(trifluoromethyl)anilino]methyl]phenyl]sulfanylphenoxy]acetic acid

C25H24F3NO3S — CID 10140359

IUPAC2-[2,5-dimethyl-4-[2-methyl-4-[[4-(trifluoromethyl)anilino]methyl]phenyl]sulfanylphenoxy]acetic acid
SMILESCc1cc(Sc2ccc(CNc3ccc(C(F)(F)F)cc3)cc2C)c(C)cc1OCC(=O)O
InChIInChI=1S/C25H24F3NO3S/c1-15-12-23(17(3)11-21(15)32-14-24(30)31)33-22-9-4-18(10-16(22)2)13-29-20-7-5-19(6-8-20)25(26,27)28/h4-12,29H,13-14H2,1-3H3,(H,30,31)
InChIKeyHYSNRVMUBJRTBW-UHFFFAOYSA-N
MW475.53 g/mol
LogP6.86
Rot. Bonds8

About 2-[2,5-dimethyl-4-[2-methyl-4-[[4-(trifluoromethyl)anilino]methyl]phenyl]sulfanylphenoxy]acetic acid

2-[2,5-dimethyl-4-[2-methyl-4-[[4-(trifluoromethyl)anilino]methyl]phenyl]sulfanylphenoxy]acetic acid (PubChem CID 10140359) has the molecular formula C25H24F3NO3S and a molecular weight of 475.53 g/mol. Its IUPAC name is 2-[2,5-dimethyl-4-[2-methyl-4-[[4-(trifluoromethyl)anilino]methyl]phenyl]sulfanylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2,5-dimethyl-4-[2-methyl-4-[[4-(trifluoromethyl)anilino]methyl]phenyl]sulfanylphenoxy]acetic acid
PubChem CID10140359
Molecular FormulaC25H24F3NO3S
Molecular Weight475.53 g/mol
Exact Mass475.14
IUPAC Name2-[2,5-dimethyl-4-[2-methyl-4-[[4-(trifluoromethyl)anilino]methyl]phenyl]sulfanylphenoxy]acetic acid
SMILESCc1cc(Sc2ccc(CNc3ccc(C(F)(F)F)cc3)cc2C)c(C)cc1OCC(=O)O
InChIInChI=1S/C25H24F3NO3S/c1-15-12-23(17(3)11-21(15)32-14-24(30)31)33-22-9-4-18(10-16(22)2)13-29-20-7-5-19(6-8-20)25(26,27)28/h4-12,29H,13-14H2,1-3H3,(H,30,31)
InChIKeyHYSNRVMUBJRTBW-UHFFFAOYSA-N
XLogP6.86
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.53
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[2,5-dimethyl-4-[2-methyl-4-[[4-(trifluoromethyl)anilino]methyl]phenyl]sulfanylphenoxy]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-[2,5-dimethyl-4-[2-methyl-4-[[4-(trifluoromethyl)anilino]methyl]phenyl]sulfanylphenoxy]acetic acid?
The IUPAC name of 2-[2,5-dimethyl-4-[2-methyl-4-[[4-(trifluoromethyl)anilino]methyl]phenyl]sulfanylphenoxy]acetic acid (CID 10140359) is 2-[2,5-dimethyl-4-[2-methyl-4-[[4-(trifluoromethyl)anilino]methyl]phenyl]sulfanylphenoxy]acetic acid.
What is the SMILES notation for 2-[2,5-dimethyl-4-[2-methyl-4-[[4-(trifluoromethyl)anilino]methyl]phenyl]sulfanylphenoxy]acetic acid?
The canonical SMILES for 2-[2,5-dimethyl-4-[2-methyl-4-[[4-(trifluoromethyl)anilino]methyl]phenyl]sulfanylphenoxy]acetic acid is Cc1cc(Sc2ccc(CNc3ccc(C(F)(F)F)cc3)cc2C)c(C)cc1OCC(=O)O.
What is the InChIKey of 2-[2,5-dimethyl-4-[2-methyl-4-[[4-(trifluoromethyl)anilino]methyl]phenyl]sulfanylphenoxy]acetic acid?
The InChIKey is HYSNRVMUBJRTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3NO3S/c1-15-12-23(17(3)11-21(15)32-14-24(30)31)33-22-9-4-18(10-16(22)2)13-29-20-7-5-19(6-8-20)25(26,27)28/h4-12,29H,13-14H2,1-3H3,(H,30,31).
What are the key properties of 2-[2,5-dimethyl-4-[2-methyl-4-[[4-(trifluoromethyl)anilino]methyl]phenyl]sulfanylphenoxy]acetic acid?
2-[2,5-dimethyl-4-[2-methyl-4-[[4-(trifluoromethyl)anilino]methyl]phenyl]sulfanylphenoxy]acetic acid has a molecular weight of 475.53 g/mol, XLogP of 6.86, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-dimethyl-4-[2-methyl-4-[[4-(trifluoromethyl)anilino]methyl]phenyl]sulfanylphenoxy]acetic acid is sourced from PubChem (CID 10140359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).