2-(3-chloro-4-fluoroanilino)-1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)ethanone

C19H22ClFN2O — CID 110654642

IUPAC2-(3-chloro-4-fluoroanilino)-1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CNc2ccc(F)c(Cl)c2)c(C)n1C1CCCC1
InChIInChI=1S/C19H22ClFN2O/c1-12-9-16(13(2)23(12)15-5-3-4-6-15)19(24)11-22-14-7-8-18(21)17(20)10-14/h7-10,15,22H,3-6,11H2,1-2H3
InChIKeyIUBIEZPCEIEAHS-UHFFFAOYSA-N
MW348.85 g/mol
LogP5.31
Rot. Bonds5

About 2-(3-chloro-4-fluoroanilino)-1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)ethanone

2-(3-chloro-4-fluoroanilino)-1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)ethanone (PubChem CID 110654642) has the molecular formula C19H22ClFN2O and a molecular weight of 348.85 g/mol. Its IUPAC name is 2-(3-chloro-4-fluoroanilino)-1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-(3-chloro-4-fluoroanilino)-1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)ethanone
PubChem CID110654642
Molecular FormulaC19H22ClFN2O
Molecular Weight348.85 g/mol
Exact Mass348.14
IUPAC Name2-(3-chloro-4-fluoroanilino)-1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)CNc2ccc(F)c(Cl)c2)c(C)n1C1CCCC1
InChIInChI=1S/C19H22ClFN2O/c1-12-9-16(13(2)23(12)15-5-3-4-6-15)19(24)11-22-14-7-8-18(21)17(20)10-14/h7-10,15,22H,3-6,11H2,1-2H3
InChIKeyIUBIEZPCEIEAHS-UHFFFAOYSA-N
XLogP5.31
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.85
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-(4-methoxyanilino)ethanone
CID 110655150
2-(5-chloro-2-methoxyanilino)-1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 110654644
ethyl 4-[[2-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate
CID 110654680
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2,6-difluoroanilino)ethanone
CID 110654529
4-[[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzonitrile
CID 110654526
methyl 3-[[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate
CID 110654484
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(2,6-dimethylanilino)ethanone
CID 110654437
2-(4-chloroanilino)-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 110653903
ethyl 2-[[2-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate
CID 110655177
1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-(2-methoxyethylamino)ethanone
CID 110654545
2-(3-chloro-4-fluorophenoxy)-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 8579813
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[(4-fluorophenyl)methylamino]ethanone
CID 110654383

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluoroanilino)-1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)ethanone?
The IUPAC name of 2-(3-chloro-4-fluoroanilino)-1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)ethanone (CID 110654642) is 2-(3-chloro-4-fluoroanilino)-1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-(3-chloro-4-fluoroanilino)-1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-(3-chloro-4-fluoroanilino)-1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)ethanone is Cc1cc(C(=O)CNc2ccc(F)c(Cl)c2)c(C)n1C1CCCC1.
What is the InChIKey of 2-(3-chloro-4-fluoroanilino)-1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)ethanone?
The InChIKey is IUBIEZPCEIEAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClFN2O/c1-12-9-16(13(2)23(12)15-5-3-4-6-15)19(24)11-22-14-7-8-18(21)17(20)10-14/h7-10,15,22H,3-6,11H2,1-2H3.
What are the key properties of 2-(3-chloro-4-fluoroanilino)-1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)ethanone?
2-(3-chloro-4-fluoroanilino)-1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)ethanone has a molecular weight of 348.85 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluoroanilino)-1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)ethanone is sourced from PubChem (CID 110654642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).