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

C20H18F3N3O4S — CID 1166022

IUPAC2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)NCc3ccco3)n2)cc1OC
InChIInChI=1S/C20H18F3N3O4S/c1-28-15-6-5-12(8-16(15)29-2)14-9-17(20(21,22)23)26-19(25-14)31-11-18(27)24-10-13-4-3-7-30-13/h3-9H,10-11H2,1-2H3,(H,24,27)
InChIKeyXHJIOCVKVHMXSX-UHFFFAOYSA-N
MW453.44 g/mol
LogP4.18
Rot. Bonds8

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

2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide (PubChem CID 1166022) has the molecular formula C20H18F3N3O4S and a molecular weight of 453.44 g/mol. Its IUPAC name is 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide
PubChem CID1166022
Molecular FormulaC20H18F3N3O4S
Molecular Weight453.44 g/mol
Exact Mass453.10
IUPAC Name2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)NCc3ccco3)n2)cc1OC
InChIInChI=1S/C20H18F3N3O4S/c1-28-15-6-5-12(8-16(15)29-2)14-9-17(20(21,22)23)26-19(25-14)31-11-18(27)24-10-13-4-3-7-30-13/h3-9H,10-11H2,1-2H3,(H,24,27)
InChIKeyXHJIOCVKVHMXSX-UHFFFAOYSA-N
XLogP4.18
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.44
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide (CID 1166022) is 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide is COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)NCc3ccco3)n2)cc1OC.
What is the InChIKey of 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide?
The InChIKey is XHJIOCVKVHMXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O4S/c1-28-15-6-5-12(8-16(15)29-2)14-9-17(20(21,22)23)26-19(25-14)31-11-18(27)24-10-13-4-3-7-30-13/h3-9H,10-11H2,1-2H3,(H,24,27).
What are the key properties of 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide?
2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide has a molecular weight of 453.44 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 1166022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).