N-(3-acetylphenyl)-2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

C23H20F3N3O4S — CID 1166103

IUPACN-(3-acetylphenyl)-2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3cccc(C(C)=O)c3)n2)cc1OC
InChIInChI=1S/C23H20F3N3O4S/c1-13(30)14-5-4-6-16(9-14)27-21(31)12-34-22-28-17(11-20(29-22)23(24,25)26)15-7-8-18(32-2)19(10-15)33-3/h4-11H,12H2,1-3H3,(H,27,31)
InChIKeySKOFWLCSJWGVLS-UHFFFAOYSA-N
MW491.49 g/mol
LogP5.11
Rot. Bonds8

About N-(3-acetylphenyl)-2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

N-(3-acetylphenyl)-2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (PubChem CID 1166103) has the molecular formula C23H20F3N3O4S and a molecular weight of 491.49 g/mol. Its IUPAC name is N-(3-acetylphenyl)-2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
PubChem CID1166103
Molecular FormulaC23H20F3N3O4S
Molecular Weight491.49 g/mol
Exact Mass491.11
IUPAC NameN-(3-acetylphenyl)-2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3cccc(C(C)=O)c3)n2)cc1OC
InChIInChI=1S/C23H20F3N3O4S/c1-13(30)14-5-4-6-16(9-14)27-21(31)12-34-22-28-17(11-20(29-22)23(24,25)26)15-7-8-18(32-2)19(10-15)33-3/h4-11H,12H2,1-3H3,(H,27,31)
InChIKeySKOFWLCSJWGVLS-UHFFFAOYSA-N
XLogP5.11
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.49
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(3-acetylphenyl)-2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide 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 N-(3-acetylphenyl)-2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-(3-acetylphenyl)-2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (CID 1166103) is N-(3-acetylphenyl)-2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(3-acetylphenyl)-2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(3-acetylphenyl)-2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3cccc(C(C)=O)c3)n2)cc1OC.
What is the InChIKey of N-(3-acetylphenyl)-2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is SKOFWLCSJWGVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O4S/c1-13(30)14-5-4-6-16(9-14)27-21(31)12-34-22-28-17(11-20(29-22)23(24,25)26)15-7-8-18(32-2)19(10-15)33-3/h4-11H,12H2,1-3H3,(H,27,31).
What are the key properties of N-(3-acetylphenyl)-2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
N-(3-acetylphenyl)-2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 491.49 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 1166103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).