2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide

C18H14F3N3O3S — CID 1152537

IUPAC2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)cc1
InChIInChI=1S/C18H14F3N3O3S/c1-26-12-6-4-11(5-7-12)22-16(25)10-28-17-23-13(14-3-2-8-27-14)9-15(24-17)18(19,20)21/h2-9H,10H2,1H3,(H,22,25)
InChIKeyVGIPWSUJFQQPPP-UHFFFAOYSA-N
MW409.39 g/mol
LogP4.49
Rot. Bonds6

About 2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide

2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide (PubChem CID 1152537) has the molecular formula C18H14F3N3O3S and a molecular weight of 409.39 g/mol. Its IUPAC name is 2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
PubChem CID1152537
Molecular FormulaC18H14F3N3O3S
Molecular Weight409.39 g/mol
Exact Mass409.07
IUPAC Name2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)cc1
InChIInChI=1S/C18H14F3N3O3S/c1-26-12-6-4-11(5-7-12)22-16(25)10-28-17-23-13(14-3-2-8-27-14)9-15(24-17)18(19,20)21/h2-9H,10H2,1H3,(H,22,25)
InChIKeyVGIPWSUJFQQPPP-UHFFFAOYSA-N
XLogP4.49
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(Furan-2-ylmethyl)-3-((4-(methyl(propyl)amino)-6-(trifluoromethyl)pyrimidin-2-yl)thio)propanamide
CID 155541857
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
2-[(4,6-Dimethyl-2-pyrimidinyl)sulfanyl]-N-(2-furylmethyl)acetamide
CID 588017
N-(2-furylmethyl)-3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-ylthio]propanamide
CID 653926
2-[[4-(2-furanyl)-6-(trifluoromethyl)-2-pyrimidinyl]thio]-N-(5-methyl-3-isoxazolyl)acetamide
CID 993259
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
N-[2-(3,4-Dimethoxy-phenyl)-ethyl]-2-(4-furan-2-yl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-acetamide
CID 651239
N-(1,3-Dimethyl-1H-pyrazol-4-yl)-3-(4-furan-2-yl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-propionamide
CID 651896

Frequently Asked Questions

What is the IUPAC name of 2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide (CID 1152537) is 2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)cc1.
What is the InChIKey of 2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide?
The InChIKey is VGIPWSUJFQQPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O3S/c1-26-12-6-4-11(5-7-12)22-16(25)10-28-17-23-13(14-3-2-8-27-14)9-15(24-17)18(19,20)21/h2-9H,10H2,1H3,(H,22,25).
What are the key properties of 2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide?
2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide has a molecular weight of 409.39 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 1152537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).