2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]acetamide

C21H18F3N3OS2 — CID 155569351

IUPAC2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]acetamide
SMILESCc1cc(C)nc(SCC(=O)Nc2ccc(Sc3cccc(C(F)(F)F)c3)cc2)n1
InChIInChI=1S/C21H18F3N3OS2/c1-13-10-14(2)26-20(25-13)29-12-19(28)27-16-6-8-17(9-7-16)30-18-5-3-4-15(11-18)21(22,23)24/h3-11H,12H2,1-2H3,(H,27,28)
InChIKeyBIAFPQHETKPJEY-UHFFFAOYSA-N
MW449.52 g/mol
LogP5.99
Rot. Bonds6

About 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]acetamide

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]acetamide (PubChem CID 155569351) has the molecular formula C21H18F3N3OS2 and a molecular weight of 449.52 g/mol. Its IUPAC name is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]acetamide.

Molecular Properties

Compound Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]acetamide
PubChem CID155569351
Molecular FormulaC21H18F3N3OS2
Molecular Weight449.52 g/mol
Exact Mass449.08
IUPAC Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]acetamide
SMILESCc1cc(C)nc(SCC(=O)Nc2ccc(Sc3cccc(C(F)(F)F)c3)cc2)n1
InChIInChI=1S/C21H18F3N3OS2/c1-13-10-14(2)26-20(25-13)29-12-19(28)27-16-6-8-17(9-7-16)30-18-5-3-4-15(11-18)21(22,23)24/h3-11H,12H2,1-2H3,(H,27,28)
InChIKeyBIAFPQHETKPJEY-UHFFFAOYSA-N
XLogP5.99
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.52
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]acetamide?
The IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]acetamide (CID 155569351) is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]acetamide.
What is the SMILES notation for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]acetamide?
The canonical SMILES for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]acetamide is Cc1cc(C)nc(SCC(=O)Nc2ccc(Sc3cccc(C(F)(F)F)c3)cc2)n1.
What is the InChIKey of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]acetamide?
The InChIKey is BIAFPQHETKPJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3OS2/c1-13-10-14(2)26-20(25-13)29-12-19(28)27-16-6-8-17(9-7-16)30-18-5-3-4-15(11-18)21(22,23)24/h3-11H,12H2,1-2H3,(H,27,28).
What are the key properties of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]acetamide?
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]acetamide has a molecular weight of 449.52 g/mol, XLogP of 5.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]acetamide is sourced from PubChem (CID 155569351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).