4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-one

C22H21F3N2O3 — CID 108692960

IUPAC4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-one
SMILESCC(C)CC(=O)C1=C(O)C(=O)N(Cc2cccc(C(F)(F)F)c2)C1c1ccncc1
InChIInChI=1S/C22H21F3N2O3/c1-13(2)10-17(28)18-19(15-6-8-26-9-7-15)27(21(30)20(18)29)12-14-4-3-5-16(11-14)22(23,24)25/h3-9,11,13,19,29H,10,12H2,1-2H3
InChIKeyZTTSQNPOZUBOIL-UHFFFAOYSA-N
MW418.42 g/mol
LogP4.61
Rot. Bonds6

About 4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-one

4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-one (PubChem CID 108692960) has the molecular formula C22H21F3N2O3 and a molecular weight of 418.42 g/mol. Its IUPAC name is 4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-one
PubChem CID108692960
Molecular FormulaC22H21F3N2O3
Molecular Weight418.42 g/mol
Exact Mass418.15
IUPAC Name4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-one
SMILESCC(C)CC(=O)C1=C(O)C(=O)N(Cc2cccc(C(F)(F)F)c2)C1c1ccncc1
InChIInChI=1S/C22H21F3N2O3/c1-13(2)10-17(28)18-19(15-6-8-26-9-7-15)27(21(30)20(18)29)12-14-4-3-5-16(11-14)22(23,24)25/h3-9,11,13,19,29H,10,12H2,1-2H3
InChIKeyZTTSQNPOZUBOIL-UHFFFAOYSA-N
XLogP4.61
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-pyridin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-one
CID 108692982
4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-3-yl-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 108630940
4-hydroxy-2-(3-methoxyphenyl)-3-(3-methylbutanoyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 108578233
4-hydroxy-2-(4-methoxyphenyl)-3-(3-methylbutanoyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 108576626
1-benzyl-4-hydroxy-2-(4-methoxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 4278622
1-benzyl-4-hydroxy-3-(3-methylbutanoyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 4692036
4-hydroxy-3-(3-methylbutanoyl)-1-(pyridin-3-ylmethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 108702520
4-hydroxy-3-(3-phenylpropanoyl)-2-pyridin-2-yl-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-one
CID 108692452
4-hydroxy-3-(3-methylbutanoyl)-2-(3-phenoxyphenyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 108712346
1-[(4-fluorophenyl)methyl]-4-hydroxy-2-(3-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108605525
4-hydroxy-2-(5-methylfuran-2-yl)-3-propanoyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-one
CID 108696358
1-[3-(dimethylamino)propyl]-4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-4-yl-2H-pyrrol-5-one
CID 108634744

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-one?
The IUPAC name of 4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-one (CID 108692960) is 4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-one.
What is the SMILES notation for 4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-one?
The canonical SMILES for 4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-one is CC(C)CC(=O)C1=C(O)C(=O)N(Cc2cccc(C(F)(F)F)c2)C1c1ccncc1.
What is the InChIKey of 4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-one?
The InChIKey is ZTTSQNPOZUBOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O3/c1-13(2)10-17(28)18-19(15-6-8-26-9-7-15)27(21(30)20(18)29)12-14-4-3-5-16(11-14)22(23,24)25/h3-9,11,13,19,29H,10,12H2,1-2H3.
What are the key properties of 4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-one?
4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-one has a molecular weight of 418.42 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-4-yl-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrol-5-one is sourced from PubChem (CID 108692960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).