4-hydroxy-3-(2-methylpropanoyl)-2-(3-methylthiophen-2-yl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one

C20H18F3NO3S — CID 108687219

IUPAC4-hydroxy-3-(2-methylpropanoyl)-2-(3-methylthiophen-2-yl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
SMILESCc1ccsc1C1C(C(=O)C(C)C)=C(O)C(=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H18F3NO3S/c1-10(2)16(25)14-15(18-11(3)7-8-28-18)24(19(27)17(14)26)13-6-4-5-12(9-13)20(21,22)23/h4-10,15,26H,1-3H3
InChIKeyQVWFMEBEYFZZSX-UHFFFAOYSA-N
MW409.43 g/mol
LogP5.20
Rot. Bonds4

About 4-hydroxy-3-(2-methylpropanoyl)-2-(3-methylthiophen-2-yl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one

4-hydroxy-3-(2-methylpropanoyl)-2-(3-methylthiophen-2-yl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one (PubChem CID 108687219) has the molecular formula C20H18F3NO3S and a molecular weight of 409.43 g/mol. Its IUPAC name is 4-hydroxy-3-(2-methylpropanoyl)-2-(3-methylthiophen-2-yl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-hydroxy-3-(2-methylpropanoyl)-2-(3-methylthiophen-2-yl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
PubChem CID108687219
Molecular FormulaC20H18F3NO3S
Molecular Weight409.43 g/mol
Exact Mass409.10
IUPAC Name4-hydroxy-3-(2-methylpropanoyl)-2-(3-methylthiophen-2-yl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
SMILESCc1ccsc1C1C(C(=O)C(C)C)=C(O)C(=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H18F3NO3S/c1-10(2)16(25)14-15(18-11(3)7-8-28-18)24(19(27)17(14)26)13-6-4-5-12(9-13)20(21,22)23/h4-10,15,26H,1-3H3
InChIKeyQVWFMEBEYFZZSX-UHFFFAOYSA-N
XLogP5.20
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.43
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-hydroxy-2-(3-methylthiophen-2-yl)-3-(thiophene-2-carbonyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 108687165
4-hydroxy-3-(2-methylpropanoyl)-2-(3-methylthiophen-2-yl)-1-phenyl-2H-pyrrol-5-one
CID 108662003
2-(furan-2-yl)-4-hydroxy-3-(2-methylpropanoyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 108607609
4-hydroxy-1-(4-methoxyphenyl)-3-(2-methylpropanoyl)-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one
CID 108610472
4-hydroxy-2-(2-methylphenyl)-3-(thiophene-2-carbonyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 108685252
(4Z)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108687198
3-acetyl-4-hydroxy-2-phenyl-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 5236060
(4Z)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-(3-methylthiophen-2-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108687216
3-(1-benzofuran-2-carbonyl)-1-(3-fluorophenyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-2H-pyrrol-5-one
CID 108661632
3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylthiophen-2-yl)-1-[4-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 108687328
(4Z)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-methylthiophen-2-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108687236
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-5-(3-methylthiophen-2-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 108687186

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(2-methylpropanoyl)-2-(3-methylthiophen-2-yl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one?
The IUPAC name of 4-hydroxy-3-(2-methylpropanoyl)-2-(3-methylthiophen-2-yl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one (CID 108687219) is 4-hydroxy-3-(2-methylpropanoyl)-2-(3-methylthiophen-2-yl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one.
What is the SMILES notation for 4-hydroxy-3-(2-methylpropanoyl)-2-(3-methylthiophen-2-yl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one?
The canonical SMILES for 4-hydroxy-3-(2-methylpropanoyl)-2-(3-methylthiophen-2-yl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one is Cc1ccsc1C1C(C(=O)C(C)C)=C(O)C(=O)N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-hydroxy-3-(2-methylpropanoyl)-2-(3-methylthiophen-2-yl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one?
The InChIKey is QVWFMEBEYFZZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO3S/c1-10(2)16(25)14-15(18-11(3)7-8-28-18)24(19(27)17(14)26)13-6-4-5-12(9-13)20(21,22)23/h4-10,15,26H,1-3H3.
What are the key properties of 4-hydroxy-3-(2-methylpropanoyl)-2-(3-methylthiophen-2-yl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one?
4-hydroxy-3-(2-methylpropanoyl)-2-(3-methylthiophen-2-yl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one has a molecular weight of 409.43 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(2-methylpropanoyl)-2-(3-methylthiophen-2-yl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one is sourced from PubChem (CID 108687219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).