1-[1-(4-chloro-3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-piperidin-1-ylethanone

C19H22ClFN2O — CID 122431039

IUPAC1-[1-(4-chloro-3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-piperidin-1-ylethanone
SMILESCc1cc(C(=O)CN2CCCCC2)c(C)n1-c1ccc(Cl)c(F)c1
InChIInChI=1S/C19H22ClFN2O/c1-13-10-16(19(24)12-22-8-4-3-5-9-22)14(2)23(13)15-6-7-17(20)18(21)11-15/h6-7,10-11H,3-5,8-9,12H2,1-2H3
InChIKeyFFVKFSJWYUNPFM-UHFFFAOYSA-N
MW348.85 g/mol
LogP4.56
Rot. Bonds4

About 1-[1-(4-chloro-3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-piperidin-1-ylethanone

1-[1-(4-chloro-3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-piperidin-1-ylethanone (PubChem CID 122431039) has the molecular formula C19H22ClFN2O and a molecular weight of 348.85 g/mol. Its IUPAC name is 1-[1-(4-chloro-3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-piperidin-1-ylethanone.

Molecular Properties

Compound Name1-[1-(4-chloro-3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-piperidin-1-ylethanone
PubChem CID122431039
Molecular FormulaC19H22ClFN2O
Molecular Weight348.85 g/mol
Exact Mass348.14
IUPAC Name1-[1-(4-chloro-3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-piperidin-1-ylethanone
SMILESCc1cc(C(=O)CN2CCCCC2)c(C)n1-c1ccc(Cl)c(F)c1
InChIInChI=1S/C19H22ClFN2O/c1-13-10-16(19(24)12-22-8-4-3-5-9-22)14(2)23(13)15-6-7-17(20)18(21)11-15/h6-7,10-11H,3-5,8-9,12H2,1-2H3
InChIKeyFFVKFSJWYUNPFM-UHFFFAOYSA-N
XLogP4.56
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.85
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(azepan-1-yl)-1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone;oxalic acid
CID 45042535
1-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(propan-2-ylamino)piperidin-1-yl]ethanone
CID 56569998
1-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 1047840
1-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 1047838
2-(azepan-1-yl)-1-(2,5-dichlorophenyl)ethanone
CID 43227244
1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(3-methylpiperidin-1-yl)ethanone
CID 5067339
1-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-2-pyrrolidin-1-ylethanone
CID 53355380
2-(4-acetylpiperazin-1-ium-1-yl)-1-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 9276195
3-[2-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1-methylimidazolidine-2,4-dione
CID 9465783
1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 45017241
1-(2,5-dichlorophenyl)-2-pyrrolidin-1-ylethanone
CID 43227584
2-[4-(4-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 110659560

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chloro-3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-piperidin-1-ylethanone?
The IUPAC name of 1-[1-(4-chloro-3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-piperidin-1-ylethanone (CID 122431039) is 1-[1-(4-chloro-3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-piperidin-1-ylethanone.
What is the SMILES notation for 1-[1-(4-chloro-3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-piperidin-1-ylethanone?
The canonical SMILES for 1-[1-(4-chloro-3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-piperidin-1-ylethanone is Cc1cc(C(=O)CN2CCCCC2)c(C)n1-c1ccc(Cl)c(F)c1.
What is the InChIKey of 1-[1-(4-chloro-3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-piperidin-1-ylethanone?
The InChIKey is FFVKFSJWYUNPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClFN2O/c1-13-10-16(19(24)12-22-8-4-3-5-9-22)14(2)23(13)15-6-7-17(20)18(21)11-15/h6-7,10-11H,3-5,8-9,12H2,1-2H3.
What are the key properties of 1-[1-(4-chloro-3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-piperidin-1-ylethanone?
1-[1-(4-chloro-3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-piperidin-1-ylethanone has a molecular weight of 348.85 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chloro-3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-piperidin-1-ylethanone is sourced from PubChem (CID 122431039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).