2-[methyl-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]-N-[2-(trifluoromethyl)phenyl]acetamide

C21H22F3N3O3S — CID 25163639

IUPAC2-[methyl-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCc1ccc(NC(=O)CSCC(=O)N(C)CC(=O)Nc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C21H22F3N3O3S/c1-14-7-9-15(10-8-14)25-19(29)12-31-13-20(30)27(2)11-18(28)26-17-6-4-3-5-16(17)21(22,23)24/h3-10H,11-13H2,1-2H3,(H,25,29)(H,26,28)
InChIKeyXHFKOLZTXJTITK-UHFFFAOYSA-N
MW453.49 g/mol
LogP3.78
Rot. Bonds8

About 2-[methyl-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]-N-[2-(trifluoromethyl)phenyl]acetamide

2-[methyl-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 25163639) has the molecular formula C21H22F3N3O3S and a molecular weight of 453.49 g/mol. Its IUPAC name is 2-[methyl-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[methyl-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID25163639
Molecular FormulaC21H22F3N3O3S
Molecular Weight453.49 g/mol
Exact Mass453.13
IUPAC Name2-[methyl-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCc1ccc(NC(=O)CSCC(=O)N(C)CC(=O)Nc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C21H22F3N3O3S/c1-14-7-9-15(10-8-14)25-19(29)12-31-13-20(30)27(2)11-18(28)26-17-6-4-3-5-16(17)21(22,23)24/h3-10H,11-13H2,1-2H3,(H,25,29)(H,26,28)
InChIKeyXHFKOLZTXJTITK-UHFFFAOYSA-N
XLogP3.78
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-benzylsulfanylacetyl)-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 24981104
2-[(2-chloroacetyl)-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 2095781
N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-3,3-diphenylpropanamide
CID 26897747
2-[[2-(2,6-dimethylpyrimidin-4-yl)sulfanylacetyl]-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 31904271
2-(dimethylamino)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 21383101
4-methyl-N-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide
CID 22781682
N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-2-piperidin-1-ylacetamide
CID 27100580
2-hydroxy-N,4-dimethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]benzamide
CID 31201311
N-(4-acetamidophenyl)-2-[ethyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]acetamide
CID 27199750
2-[[2-(3,6-dimethyl-4-oxoquinazolin-2-yl)sulfanylacetyl]-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 55753334
2-[methyl-[2-[methyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]amino]-2-oxoethyl]amino]propanoic acid
CID 119913186
2-[[2-(benzenesulfonyl)acetyl]-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 112779762

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[methyl-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 25163639) is 2-[methyl-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[methyl-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[methyl-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]-N-[2-(trifluoromethyl)phenyl]acetamide is Cc1ccc(NC(=O)CSCC(=O)N(C)CC(=O)Nc2ccccc2C(F)(F)F)cc1.
What is the InChIKey of 2-[methyl-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is XHFKOLZTXJTITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O3S/c1-14-7-9-15(10-8-14)25-19(29)12-31-13-20(30)27(2)11-18(28)26-17-6-4-3-5-16(17)21(22,23)24/h3-10H,11-13H2,1-2H3,(H,25,29)(H,26,28).
What are the key properties of 2-[methyl-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[methyl-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 453.49 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]amino]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 25163639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).