2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2,4-dimethylphenyl)acetamide

C23H22F3N3O3S — CID 1166089

IUPAC2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2,4-dimethylphenyl)acetamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3ccc(C)cc3C)n2)cc1OC
InChIInChI=1S/C23H22F3N3O3S/c1-13-5-7-16(14(2)9-13)27-21(30)12-33-22-28-17(11-20(29-22)23(24,25)26)15-6-8-18(31-3)19(10-15)32-4/h5-11H,12H2,1-4H3,(H,27,30)
InChIKeyFCSSDZOZVBEKSJ-UHFFFAOYSA-N
MW477.51 g/mol
LogP5.53
Rot. Bonds7

About 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2,4-dimethylphenyl)acetamide

2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2,4-dimethylphenyl)acetamide (PubChem CID 1166089) has the molecular formula C23H22F3N3O3S and a molecular weight of 477.51 g/mol. Its IUPAC name is 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2,4-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2,4-dimethylphenyl)acetamide
PubChem CID1166089
Molecular FormulaC23H22F3N3O3S
Molecular Weight477.51 g/mol
Exact Mass477.13
IUPAC Name2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2,4-dimethylphenyl)acetamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3ccc(C)cc3C)n2)cc1OC
InChIInChI=1S/C23H22F3N3O3S/c1-13-5-7-16(14(2)9-13)27-21(30)12-33-22-28-17(11-20(29-22)23(24,25)26)15-6-8-18(31-3)19(10-15)32-4/h5-11H,12H2,1-4H3,(H,27,30)
InChIKeyFCSSDZOZVBEKSJ-UHFFFAOYSA-N
XLogP5.53
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.51
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 1166104
N-(3,4-dimethoxyphenyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1146116
N-[(2S)-butan-2-yl]-2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1165985
2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 1166042
2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 1166018
2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 3148285
N-(4-methoxy-2-nitrophenyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 21383134
N-(2,5-dichlorophenyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1146071
N-(4-fluorophenyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 126389026
N-(2-cyanophenyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 21383139
N-(3,4-dimethylphenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 2722048
N-(3,5-dimethylphenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1140912

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2,4-dimethylphenyl)acetamide?
The IUPAC name of 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2,4-dimethylphenyl)acetamide (CID 1166089) is 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2,4-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2,4-dimethylphenyl)acetamide?
The canonical SMILES for 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2,4-dimethylphenyl)acetamide is COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3ccc(C)cc3C)n2)cc1OC.
What is the InChIKey of 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2,4-dimethylphenyl)acetamide?
The InChIKey is FCSSDZOZVBEKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O3S/c1-13-5-7-16(14(2)9-13)27-21(30)12-33-22-28-17(11-20(29-22)23(24,25)26)15-6-8-18(31-3)19(10-15)32-4/h5-11H,12H2,1-4H3,(H,27,30).
What are the key properties of 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2,4-dimethylphenyl)acetamide?
2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2,4-dimethylphenyl)acetamide has a molecular weight of 477.51 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2,4-dimethylphenyl)acetamide is sourced from PubChem (CID 1166089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).