N-(4-acetylphenyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

C22H18F3N3O3S — CID 1146077

IUPACN-(4-acetylphenyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3ccc(C(C)=O)cc3)n2)cc1
InChIInChI=1S/C22H18F3N3O3S/c1-13(29)14-3-7-16(8-4-14)26-20(30)12-32-21-27-18(11-19(28-21)22(23,24)25)15-5-9-17(31-2)10-6-15/h3-11H,12H2,1-2H3,(H,26,30)
InChIKeyVZRCGSNWJSVXNG-UHFFFAOYSA-N
MW461.47 g/mol
LogP5.10
Rot. Bonds7

About N-(4-acetylphenyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

N-(4-acetylphenyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (PubChem CID 1146077) has the molecular formula C22H18F3N3O3S and a molecular weight of 461.47 g/mol. Its IUPAC name is N-(4-acetylphenyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
PubChem CID1146077
Molecular FormulaC22H18F3N3O3S
Molecular Weight461.47 g/mol
Exact Mass461.10
IUPAC NameN-(4-acetylphenyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3ccc(C(C)=O)cc3)n2)cc1
InChIInChI=1S/C22H18F3N3O3S/c1-13(29)14-3-7-16(8-4-14)26-20(30)12-32-21-27-18(11-19(28-21)22(23,24)25)15-5-9-17(31-2)10-6-15/h3-11H,12H2,1-2H3,(H,26,30)
InChIKeyVZRCGSNWJSVXNG-UHFFFAOYSA-N
XLogP5.10
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.47
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-(4-acetylphenyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (CID 1146077) is N-(4-acetylphenyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(4-acetylphenyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(4-acetylphenyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3ccc(C(C)=O)cc3)n2)cc1.
What is the InChIKey of N-(4-acetylphenyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is VZRCGSNWJSVXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O3S/c1-13(29)14-3-7-16(8-4-14)26-20(30)12-32-21-27-18(11-19(28-21)22(23,24)25)15-5-9-17(31-2)10-6-15/h3-11H,12H2,1-2H3,(H,26,30).
What are the key properties of N-(4-acetylphenyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
N-(4-acetylphenyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 461.47 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 1146077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).