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

C21H18F3N3O3S — CID 1140829

IUPACN-(2,4-dimethoxyphenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESCOc1ccc(NC(=O)CSc2nc(-c3ccccc3)cc(C(F)(F)F)n2)c(OC)c1
InChIInChI=1S/C21H18F3N3O3S/c1-29-14-8-9-15(17(10-14)30-2)25-19(28)12-31-20-26-16(13-6-4-3-5-7-13)11-18(27-20)21(22,23)24/h3-11H,12H2,1-2H3,(H,25,28)
InChIKeyPJZIPROYPTZNBM-UHFFFAOYSA-N
MW449.45 g/mol
LogP4.91
Rot. Bonds7

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

N-(2,4-dimethoxyphenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (PubChem CID 1140829) has the molecular formula C21H18F3N3O3S and a molecular weight of 449.45 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2,4-dimethoxyphenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
PubChem CID1140829
Molecular FormulaC21H18F3N3O3S
Molecular Weight449.45 g/mol
Exact Mass449.10
IUPAC NameN-(2,4-dimethoxyphenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESCOc1ccc(NC(=O)CSc2nc(-c3ccccc3)cc(C(F)(F)F)n2)c(OC)c1
InChIInChI=1S/C21H18F3N3O3S/c1-29-14-8-9-15(17(10-14)30-2)25-19(28)12-31-20-26-16(13-6-4-3-5-7-13)11-18(27-20)21(22,23)24/h3-11H,12H2,1-2H3,(H,25,28)
InChIKeyPJZIPROYPTZNBM-UHFFFAOYSA-N
XLogP4.91
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.45
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-(2,4-dimethoxyphenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (CID 1140829) is N-(2,4-dimethoxyphenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(2,4-dimethoxyphenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(2,4-dimethoxyphenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is COc1ccc(NC(=O)CSc2nc(-c3ccccc3)cc(C(F)(F)F)n2)c(OC)c1.
What is the InChIKey of N-(2,4-dimethoxyphenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is PJZIPROYPTZNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O3S/c1-29-14-8-9-15(17(10-14)30-2)25-19(28)12-31-20-26-16(13-6-4-3-5-7-13)11-18(27-20)21(22,23)24/h3-11H,12H2,1-2H3,(H,25,28).
What are the key properties of N-(2,4-dimethoxyphenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
N-(2,4-dimethoxyphenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 449.45 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethoxyphenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 1140829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).