2-(3-acetylanilino)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone

C22H21FN2O2 — CID 110654924

IUPAC2-(3-acetylanilino)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCC(=O)c1cccc(NCC(=O)c2cc(C)n(-c3ccc(F)cc3)c2C)c1
InChIInChI=1S/C22H21FN2O2/c1-14-11-21(15(2)25(14)20-9-7-18(23)8-10-20)22(27)13-24-19-6-4-5-17(12-19)16(3)26/h4-12,24H,13H2,1-3H3
InChIKeyJAZDCYWASKDQQF-UHFFFAOYSA-N
MW364.42 g/mol
LogP4.73
Rot. Bonds6

About 2-(3-acetylanilino)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone

2-(3-acetylanilino)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 110654924) has the molecular formula C22H21FN2O2 and a molecular weight of 364.42 g/mol. Its IUPAC name is 2-(3-acetylanilino)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-(3-acetylanilino)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID110654924
Molecular FormulaC22H21FN2O2
Molecular Weight364.42 g/mol
Exact Mass364.16
IUPAC Name2-(3-acetylanilino)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCC(=O)c1cccc(NCC(=O)c2cc(C)n(-c3ccc(F)cc3)c2C)c1
InChIInChI=1S/C22H21FN2O2/c1-14-11-21(15(2)25(14)20-9-7-18(23)8-10-20)22(27)13-24-19-6-4-5-17(12-19)16(3)26/h4-12,24H,13H2,1-3H3
InChIKeyJAZDCYWASKDQQF-UHFFFAOYSA-N
XLogP4.73
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-acetylanilino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 110654799
N-[3-[[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]amino]phenyl]acetamide
CID 110654801
1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(methylamino)ethanone
CID 53355375
3-[[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]amino]benzonitrile
CID 110654825
N-[4-[[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]amino]phenyl]acetamide
CID 110655035
2-(2,6-difluoroanilino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 110654828
1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[(4-fluorophenyl)methylamino]ethanone
CID 110654721
2-(4-chloroanilino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 110654783
N-(3-cyanophenyl)-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
CID 26775683
ethyl 4-[[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]amino]benzoate
CID 110654818
1-(4-fluorophenyl)-N,2,5-trimethylpyrrole-3-carboxamide
CID 47101401
methyl 3-[[2-(1-tert-butyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate
CID 110654308

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetylanilino)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-(3-acetylanilino)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 110654924) is 2-(3-acetylanilino)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-(3-acetylanilino)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-(3-acetylanilino)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone is CC(=O)c1cccc(NCC(=O)c2cc(C)n(-c3ccc(F)cc3)c2C)c1.
What is the InChIKey of 2-(3-acetylanilino)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is JAZDCYWASKDQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O2/c1-14-11-21(15(2)25(14)20-9-7-18(23)8-10-20)22(27)13-24-19-6-4-5-17(12-19)16(3)26/h4-12,24H,13H2,1-3H3.
What are the key properties of 2-(3-acetylanilino)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
2-(3-acetylanilino)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 364.42 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetylanilino)-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 110654924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).