1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[(4-fluorophenyl)methylamino]ethanone

C21H21FN2O — CID 110654721

IUPAC1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[(4-fluorophenyl)methylamino]ethanone
SMILESCc1cc(C(=O)CNCc2ccc(F)cc2)c(C)n1-c1ccccc1
InChIInChI=1S/C21H21FN2O/c1-15-12-20(16(2)24(15)19-6-4-3-5-7-19)21(25)14-23-13-17-8-10-18(22)11-9-17/h3-12,23H,13-14H2,1-2H3
InChIKeyPEYLBLWEYHFHTB-UHFFFAOYSA-N
MW336.41 g/mol
LogP4.21
Rot. Bonds6

About 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[(4-fluorophenyl)methylamino]ethanone

1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[(4-fluorophenyl)methylamino]ethanone (PubChem CID 110654721) has the molecular formula C21H21FN2O and a molecular weight of 336.41 g/mol. Its IUPAC name is 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[(4-fluorophenyl)methylamino]ethanone.

Molecular Properties

Compound Name1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[(4-fluorophenyl)methylamino]ethanone
PubChem CID110654721
Molecular FormulaC21H21FN2O
Molecular Weight336.41 g/mol
Exact Mass336.16
IUPAC Name1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[(4-fluorophenyl)methylamino]ethanone
SMILESCc1cc(C(=O)CNCc2ccc(F)cc2)c(C)n1-c1ccccc1
InChIInChI=1S/C21H21FN2O/c1-15-12-20(16(2)24(15)19-6-4-3-5-7-19)21(25)14-23-13-17-8-10-18(22)11-9-17/h3-12,23H,13-14H2,1-2H3
InChIKeyPEYLBLWEYHFHTB-UHFFFAOYSA-N
XLogP4.21
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-chlorophenyl)methylamino]ethanone
CID 4680505
2-(1,3-benzodioxol-5-ylmethylamino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 110654726
1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(methylamino)ethanone
CID 53355375
2-[(2-chlorophenyl)methylamino]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 110654722
1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(3-phenylpropylamino)ethanone
CID 110654758
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(4-fluorophenyl)methylamino]ethanone
CID 110654383
2-(2,6-difluoroanilino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 110654828
1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[2-(2-methoxyphenyl)ethylamino]ethanone
CID 110654735
2-(benzylamino)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone
CID 110654006
[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-phenoxyacetate
CID 4691048
1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(2-morpholin-4-ylethylamino)ethanone
CID 110654843
2-(4-chloroanilino)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 110654783

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[(4-fluorophenyl)methylamino]ethanone?
The IUPAC name of 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[(4-fluorophenyl)methylamino]ethanone (CID 110654721) is 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[(4-fluorophenyl)methylamino]ethanone.
What is the SMILES notation for 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[(4-fluorophenyl)methylamino]ethanone?
The canonical SMILES for 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[(4-fluorophenyl)methylamino]ethanone is Cc1cc(C(=O)CNCc2ccc(F)cc2)c(C)n1-c1ccccc1.
What is the InChIKey of 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[(4-fluorophenyl)methylamino]ethanone?
The InChIKey is PEYLBLWEYHFHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O/c1-15-12-20(16(2)24(15)19-6-4-3-5-7-19)21(25)14-23-13-17-8-10-18(22)11-9-17/h3-12,23H,13-14H2,1-2H3.
What are the key properties of 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[(4-fluorophenyl)methylamino]ethanone?
1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[(4-fluorophenyl)methylamino]ethanone has a molecular weight of 336.41 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[(4-fluorophenyl)methylamino]ethanone is sourced from PubChem (CID 110654721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).