2-[[2-(3,4-dimethylphenyl)sulfanylacetyl]-propan-2-ylamino]-N-[2-(trifluoromethyl)phenyl]acetamide

C22H25F3N2O2S — CID 17438109

IUPAC2-[[2-(3,4-dimethylphenyl)sulfanylacetyl]-propan-2-ylamino]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCc1ccc(SCC(=O)N(CC(=O)Nc2ccccc2C(F)(F)F)C(C)C)cc1C
InChIInChI=1S/C22H25F3N2O2S/c1-14(2)27(21(29)13-30-17-10-9-15(3)16(4)11-17)12-20(28)26-19-8-6-5-7-18(19)22(23,24)25/h5-11,14H,12-13H2,1-4H3,(H,26,28)
InChIKeyYQWZRERRGWPBFS-UHFFFAOYSA-N
MW438.52 g/mol
LogP5.29
Rot. Bonds7

About 2-[[2-(3,4-dimethylphenyl)sulfanylacetyl]-propan-2-ylamino]-N-[2-(trifluoromethyl)phenyl]acetamide

2-[[2-(3,4-dimethylphenyl)sulfanylacetyl]-propan-2-ylamino]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 17438109) has the molecular formula C22H25F3N2O2S and a molecular weight of 438.52 g/mol. Its IUPAC name is 2-[[2-(3,4-dimethylphenyl)sulfanylacetyl]-propan-2-ylamino]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[2-(3,4-dimethylphenyl)sulfanylacetyl]-propan-2-ylamino]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID17438109
Molecular FormulaC22H25F3N2O2S
Molecular Weight438.52 g/mol
Exact Mass438.16
IUPAC Name2-[[2-(3,4-dimethylphenyl)sulfanylacetyl]-propan-2-ylamino]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCc1ccc(SCC(=O)N(CC(=O)Nc2ccccc2C(F)(F)F)C(C)C)cc1C
InChIInChI=1S/C22H25F3N2O2S/c1-14(2)27(21(29)13-30-17-10-9-15(3)16(4)11-17)12-20(28)26-19-8-6-5-7-18(19)22(23,24)25/h5-11,14H,12-13H2,1-4H3,(H,26,28)
InChIKeyYQWZRERRGWPBFS-UHFFFAOYSA-N
XLogP5.29
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.52
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]-propan-2-ylamino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 17427658
2-[[2-(3,4-dimethylphenyl)sulfanylacetyl]-methylamino]-N-(2-ethylphenyl)acetamide
CID 2676389
2-[[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-propan-2-ylamino]acetamide
CID 40760123
4-(3,4-dimethylphenyl)-N-methyl-4-oxo-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]butanamide
CID 9426763
2-(dimethylamino)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 21383101
2-(3-methylbutylamino)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 109005843
2-[(2-chloroacetyl)-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 2095781
N-(2-chlorophenyl)-2-(3,4-dimethylphenyl)sulfanylacetamide
CID 2708525
2-[[2-(3,4-dimethylphenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)benzamide
CID 8633965
2-[[2-(2,6-dimethylpyrimidin-4-yl)sulfanylacetyl]-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 31904271
N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-3,3-diphenylpropanamide
CID 26897747
2-[2-methylpropyl(methylsulfonyl)amino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 113148570

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,4-dimethylphenyl)sulfanylacetyl]-propan-2-ylamino]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[[2-(3,4-dimethylphenyl)sulfanylacetyl]-propan-2-ylamino]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 17438109) is 2-[[2-(3,4-dimethylphenyl)sulfanylacetyl]-propan-2-ylamino]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[[2-(3,4-dimethylphenyl)sulfanylacetyl]-propan-2-ylamino]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[[2-(3,4-dimethylphenyl)sulfanylacetyl]-propan-2-ylamino]-N-[2-(trifluoromethyl)phenyl]acetamide is Cc1ccc(SCC(=O)N(CC(=O)Nc2ccccc2C(F)(F)F)C(C)C)cc1C.
What is the InChIKey of 2-[[2-(3,4-dimethylphenyl)sulfanylacetyl]-propan-2-ylamino]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is YQWZRERRGWPBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O2S/c1-14(2)27(21(29)13-30-17-10-9-15(3)16(4)11-17)12-20(28)26-19-8-6-5-7-18(19)22(23,24)25/h5-11,14H,12-13H2,1-4H3,(H,26,28).
What are the key properties of 2-[[2-(3,4-dimethylphenyl)sulfanylacetyl]-propan-2-ylamino]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[[2-(3,4-dimethylphenyl)sulfanylacetyl]-propan-2-ylamino]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 438.52 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,4-dimethylphenyl)sulfanylacetyl]-propan-2-ylamino]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 17438109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).