[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate

C18H16ClF3N2O3S — CID 2352032

IUPAC[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
SMILESCc1ccc(C)c(SCC(=O)OCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C18H16ClF3N2O3S/c1-10-3-4-11(2)14(5-10)28-9-16(26)27-8-15(25)24-17-13(19)6-12(7-23-17)18(20,21)22/h3-7H,8-9H2,1-2H3,(H,23,24,25)
InChIKeyHUBOOHPQUSNEHD-UHFFFAOYSA-N
MW432.85 g/mol
LogP4.64
Rot. Bonds6

About [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate

[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate (PubChem CID 2352032) has the molecular formula C18H16ClF3N2O3S and a molecular weight of 432.85 g/mol. Its IUPAC name is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
PubChem CID2352032
Molecular FormulaC18H16ClF3N2O3S
Molecular Weight432.85 g/mol
Exact Mass432.05
IUPAC Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
SMILESCc1ccc(C)c(SCC(=O)OCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)c1
InChIInChI=1S/C18H16ClF3N2O3S/c1-10-3-4-11(2)14(5-10)28-9-16(26)27-8-15(25)24-17-13(19)6-12(7-23-17)18(20,21)22/h3-7H,8-9H2,1-2H3,(H,23,24,25)
InChIKeyHUBOOHPQUSNEHD-UHFFFAOYSA-N
XLogP4.64
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.85
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate 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-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate?
The IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate (CID 2352032) is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate.
What is the SMILES notation for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate?
The canonical SMILES for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate is Cc1ccc(C)c(SCC(=O)OCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)c1.
What is the InChIKey of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate?
The InChIKey is HUBOOHPQUSNEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N2O3S/c1-10-3-4-11(2)14(5-10)28-9-16(26)27-8-15(25)24-17-13(19)6-12(7-23-17)18(20,21)22/h3-7H,8-9H2,1-2H3,(H,23,24,25).
What are the key properties of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate?
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate has a molecular weight of 432.85 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfanylacetate is sourced from PubChem (CID 2352032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).