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

C21H20F3N3O4S — CID 162572057

IUPAC3-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(furan-2-ylmethyl)propanamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)NCc3ccco3)n2)cc1OC
InChIInChI=1S/C21H20F3N3O4S/c1-29-16-6-5-13(10-17(16)30-2)15-11-18(21(22,23)24)27-20(26-15)32-9-7-19(28)25-12-14-4-3-8-31-14/h3-6,8,10-11H,7,9,12H2,1-2H3,(H,25,28)
InChIKeyHRLLMTWYTPNCLA-UHFFFAOYSA-N
MW467.47 g/mol
LogP4.57
Rot. Bonds9

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

3-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(furan-2-ylmethyl)propanamide (PubChem CID 162572057) has the molecular formula C21H20F3N3O4S and a molecular weight of 467.47 g/mol. Its IUPAC name is 3-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(furan-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(furan-2-ylmethyl)propanamide
PubChem CID162572057
Molecular FormulaC21H20F3N3O4S
Molecular Weight467.47 g/mol
Exact Mass467.11
IUPAC Name3-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(furan-2-ylmethyl)propanamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)NCc3ccco3)n2)cc1OC
InChIInChI=1S/C21H20F3N3O4S/c1-29-16-6-5-13(10-17(16)30-2)15-11-18(21(22,23)24)27-20(26-15)32-9-7-19(28)25-12-14-4-3-8-31-14/h3-6,8,10-11H,7,9,12H2,1-2H3,(H,25,28)
InChIKeyHRLLMTWYTPNCLA-UHFFFAOYSA-N
XLogP4.57
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.47
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(furan-2-ylmethyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1140859
3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)propanamide
CID 3148396
N-(2,4-dimethoxyphenyl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 1164861
N-[(2S)-butan-2-yl]-2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1165985
3-[4-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide
CID 1166175
2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 1166104
2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 1166042
2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 1166018
3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(furan-2-ylmethyl)propanamide
CID 2002814
3-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)propanamide
CID 162572054
2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 3148285
N-(3,4-dimethoxyphenyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1146116

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(furan-2-ylmethyl)propanamide?
The IUPAC name of 3-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(furan-2-ylmethyl)propanamide (CID 162572057) is 3-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(furan-2-ylmethyl)propanamide.
What is the SMILES notation for 3-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(furan-2-ylmethyl)propanamide?
The canonical SMILES for 3-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(furan-2-ylmethyl)propanamide is COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)NCc3ccco3)n2)cc1OC.
What is the InChIKey of 3-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(furan-2-ylmethyl)propanamide?
The InChIKey is HRLLMTWYTPNCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O4S/c1-29-16-6-5-13(10-17(16)30-2)15-11-18(21(22,23)24)27-20(26-15)32-9-7-19(28)25-12-14-4-3-8-31-14/h3-6,8,10-11H,7,9,12H2,1-2H3,(H,25,28).
What are the key properties of 3-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(furan-2-ylmethyl)propanamide?
3-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(furan-2-ylmethyl)propanamide has a molecular weight of 467.47 g/mol, XLogP of 4.57, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(furan-2-ylmethyl)propanamide is sourced from PubChem (CID 162572057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).