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

C18H14F3N3O3S — CID 1164836

IUPAC3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(3-hydroxyphenyl)propanamide
SMILESO=C(CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)Nc1cccc(O)c1
InChIInChI=1S/C18H14F3N3O3S/c19-18(20,21)15-10-13(14-5-2-7-27-14)23-17(24-15)28-8-6-16(26)22-11-3-1-4-12(25)9-11/h1-5,7,9-10,25H,6,8H2,(H,22,26)
InChIKeyXSQGXYPMHLWFSQ-UHFFFAOYSA-N
MW409.39 g/mol
LogP4.58
Rot. Bonds6

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

3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(3-hydroxyphenyl)propanamide (PubChem CID 1164836) has the molecular formula C18H14F3N3O3S and a molecular weight of 409.39 g/mol. Its IUPAC name is 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(3-hydroxyphenyl)propanamide.

Molecular Properties

Compound Name3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(3-hydroxyphenyl)propanamide
PubChem CID1164836
Molecular FormulaC18H14F3N3O3S
Molecular Weight409.39 g/mol
Exact Mass409.07
IUPAC Name3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(3-hydroxyphenyl)propanamide
SMILESO=C(CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)Nc1cccc(O)c1
InChIInChI=1S/C18H14F3N3O3S/c19-18(20,21)15-10-13(14-5-2-7-27-14)23-17(24-15)28-8-6-16(26)22-11-3-1-4-12(25)9-11/h1-5,7,9-10,25H,6,8H2,(H,22,26)
InChIKeyXSQGXYPMHLWFSQ-UHFFFAOYSA-N
XLogP4.58
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-{[4-(2-Furyl)-6-(trifluoromethyl)-2-pyrimidinyl]thio}propanoyl)-1,2,3,4-tetrahydroquinoline
CID 1164778
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-Ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-4-(4-furan-2-yl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-butyramide
CID 653690
3-(4-Furan-2-yl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-N-[2-(4-methoxy-phenyl)-ethyl]-propionamide
CID 653761
3-(4-Furan-2-yl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)-propionamide
CID 654534
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 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(3-hydroxyphenyl)propanamide?
The IUPAC name of 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(3-hydroxyphenyl)propanamide (CID 1164836) is 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(3-hydroxyphenyl)propanamide.
What is the SMILES notation for 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(3-hydroxyphenyl)propanamide?
The canonical SMILES for 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(3-hydroxyphenyl)propanamide is O=C(CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)Nc1cccc(O)c1.
What is the InChIKey of 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(3-hydroxyphenyl)propanamide?
The InChIKey is XSQGXYPMHLWFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O3S/c19-18(20,21)15-10-13(14-5-2-7-27-14)23-17(24-15)28-8-6-16(26)22-11-3-1-4-12(25)9-11/h1-5,7,9-10,25H,6,8H2,(H,22,26).
What are the key properties of 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(3-hydroxyphenyl)propanamide?
3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(3-hydroxyphenyl)propanamide has a molecular weight of 409.39 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(3-hydroxyphenyl)propanamide is sourced from PubChem (CID 1164836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).