N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

C21H20F3N3O4S — CID 651239

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESCOc1ccc(CCNC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)cc1OC
InChIInChI=1S/C21H20F3N3O4S/c1-29-16-6-5-13(10-17(16)30-2)7-8-25-19(28)12-32-20-26-14(15-4-3-9-31-15)11-18(27-20)21(22,23)24/h3-6,9-11H,7-8,12H2,1-2H3,(H,25,28)
InChIKeyJAFFBHSRVWDPFP-UHFFFAOYSA-N
MW467.47 g/mol
LogP4.22
Rot. Bonds9

About N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (PubChem CID 651239) has the molecular formula C21H20F3N3O4S and a molecular weight of 467.47 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
PubChem CID651239
Molecular FormulaC21H20F3N3O4S
Molecular Weight467.47 g/mol
Exact Mass467.11
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESCOc1ccc(CCNC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)cc1OC
InChIInChI=1S/C21H20F3N3O4S/c1-29-16-6-5-13(10-17(16)30-2)7-8-25-19(28)12-32-20-26-14(15-4-3-9-31-15)11-18(27-20)21(22,23)24/h3-6,9-11H,7-8,12H2,1-2H3,(H,25,28)
InChIKeyJAFFBHSRVWDPFP-UHFFFAOYSA-N
XLogP4.22
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 ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3-{[4-(2-Furyl)-6-(trifluoromethyl)-2-pyrimidinyl]thio}propanoyl)-1,2,3,4-tetrahydroquinoline
CID 1164778
3-[4-(2-furyl)-6-(trifluoromethyl)pyrimidin-2-ylthio]-N-(3-hydroxyphenyl)propa namide
CID 1164836
N-(2-furylmethyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-ylthio]propanamide
CID 653926
2-amino-6-(furan-2-yl)-N-(3-methoxybenzyl)pyrimidine-4-carboxamide
CID 11381738
2-amino-6-(furan-2-yl)-N-(4-methoxybenzyl)pyrimidine-4-carboxamide
CID 45267130
2-{[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}-N-(4-methoxybenzyl)acetamide
CID 1166014
N-(1,3-benzodioxol-5-yl)-4-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbutanamide
CID 647220
2-(4-Furan-2-yl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-1-(4-phenyl-piperazin-1-yl)-ethanone
CID 648741
2-[2-(4-Furan-2-yl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-acetylamino]-benzoic acid methyl ester
CID 648793
3-(4-Furan-2-yl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-N-phenethyl-propionamide
CID 649170
3-(4-Furan-2-yl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-N-[2-(4-methoxy-phenyl)-ethyl]-propionamide
CID 653761
N-Benzo[1,3]dioxol-5-yl-2-(4-furan-2-yl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-acetamide
CID 655173

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (CID 651239) is N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is COc1ccc(CCNC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is JAFFBHSRVWDPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O4S/c1-29-16-6-5-13(10-17(16)30-2)7-8-25-19(28)12-32-20-26-14(15-4-3-9-31-15)11-18(27-20)21(22,23)24/h3-6,9-11H,7-8,12H2,1-2H3,(H,25,28).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 467.47 g/mol, XLogP of 4.22, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 651239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).