4-[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethoxy]-3-methoxybenzonitrile

C23H19F3N2O3 — CID 18231484

IUPAC4-[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethoxy]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1OCC(=O)c1cc(C)n(-c2cccc(C(F)(F)F)c2)c1C
InChIInChI=1S/C23H19F3N2O3/c1-14-9-19(15(2)28(14)18-6-4-5-17(11-18)23(24,25)26)20(29)13-31-21-8-7-16(12-27)10-22(21)30-3/h4-11H,13H2,1-3H3
InChIKeyAXGPUAOZRXTIMV-UHFFFAOYSA-N
MW428.41 g/mol
LogP5.25
Rot. Bonds6

About 4-[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethoxy]-3-methoxybenzonitrile

4-[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethoxy]-3-methoxybenzonitrile (PubChem CID 18231484) has the molecular formula C23H19F3N2O3 and a molecular weight of 428.41 g/mol. Its IUPAC name is 4-[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethoxy]-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethoxy]-3-methoxybenzonitrile
PubChem CID18231484
Molecular FormulaC23H19F3N2O3
Molecular Weight428.41 g/mol
Exact Mass428.13
IUPAC Name4-[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethoxy]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1OCC(=O)c1cc(C)n(-c2cccc(C(F)(F)F)c2)c1C
InChIInChI=1S/C23H19F3N2O3/c1-14-9-19(15(2)28(14)18-6-4-5-17(11-18)23(24,25)26)20(29)13-31-21-8-7-16(12-27)10-22(21)30-3/h4-11H,13H2,1-3H3
InChIKeyAXGPUAOZRXTIMV-UHFFFAOYSA-N
XLogP5.25
TPSA64.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.41
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

4-[2-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-oxoethoxy]-3-methoxybenzonitrile
CID 7757289
1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-(4-methylsulfonylphenoxy)ethanone
CID 55358864
(4-cyano-2-methoxyphenyl) 5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 55513200
[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 3617765
3-methoxy-4-[2-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethoxy]benzonitrile
CID 78824416
4-[2-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]-3-methoxybenzonitrile
CID 41070256
2-(2,3-dimethoxyphenoxy)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 110656323
3-methoxy-4-[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethoxy]benzonitrile
CID 7757330
[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 4-[(S)-methylsulfinyl]benzoate
CID 41252640
[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 4-sulfamoylbenzoate
CID 42983762
1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-(4-methylpyridin-1-ium-1-yl)ethanone
CID 8827407
2-(2,3-dimethoxyphenoxy)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 110656344

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethoxy]-3-methoxybenzonitrile?
The IUPAC name of 4-[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethoxy]-3-methoxybenzonitrile (CID 18231484) is 4-[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethoxy]-3-methoxybenzonitrile.
What is the SMILES notation for 4-[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethoxy]-3-methoxybenzonitrile?
The canonical SMILES for 4-[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethoxy]-3-methoxybenzonitrile is COc1cc(C#N)ccc1OCC(=O)c1cc(C)n(-c2cccc(C(F)(F)F)c2)c1C.
What is the InChIKey of 4-[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethoxy]-3-methoxybenzonitrile?
The InChIKey is AXGPUAOZRXTIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O3/c1-14-9-19(15(2)28(14)18-6-4-5-17(11-18)23(24,25)26)20(29)13-31-21-8-7-16(12-27)10-22(21)30-3/h4-11H,13H2,1-3H3.
What are the key properties of 4-[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethoxy]-3-methoxybenzonitrile?
4-[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethoxy]-3-methoxybenzonitrile has a molecular weight of 428.41 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethoxy]-3-methoxybenzonitrile is sourced from PubChem (CID 18231484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).