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

C27H30FN3O2 — CID 110659500

IUPAC2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1ccc(C(=O)N2CCN(CC(=O)c3cc(C)n(-c4ccc(F)cc4)c3C)CC2)cc1C
InChIInChI=1S/C27H30FN3O2/c1-18-5-6-22(15-19(18)2)27(33)30-13-11-29(12-14-30)17-26(32)25-16-20(3)31(21(25)4)24-9-7-23(28)8-10-24/h5-10,15-16H,11-14,17H2,1-4H3
InChIKeyFRSQEJABOFELKR-UHFFFAOYSA-N
MW447.55 g/mol
LogP4.49
Rot. Bonds5

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

2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 110659500) has the molecular formula C27H30FN3O2 and a molecular weight of 447.55 g/mol. Its IUPAC name is 2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID110659500
Molecular FormulaC27H30FN3O2
Molecular Weight447.55 g/mol
Exact Mass447.23
IUPAC Name2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCc1ccc(C(=O)N2CCN(CC(=O)c3cc(C)n(-c4ccc(F)cc4)c3C)CC2)cc1C
InChIInChI=1S/C27H30FN3O2/c1-18-5-6-22(15-19(18)2)27(33)30-13-11-29(12-14-30)17-26(32)25-16-20(3)31(21(25)4)24-9-7-23(28)8-10-24/h5-10,15-16H,11-14,17H2,1-4H3
InChIKeyFRSQEJABOFELKR-UHFFFAOYSA-N
XLogP4.49
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-bromobenzoyl)piperazin-1-yl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 110659493
1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]ethanone
CID 110659521
1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 31994099
1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 45017241
(3,4-dimethylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 669359
2-[4-(4-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 110659560
1-[4-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]-4-phenoxybutan-1-one
CID 110659512
2-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 110659368
2-(azepan-1-yl)-1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone;oxalic acid
CID 45042535
2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 2407847
1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(3-methylpiperidin-1-yl)ethanone
CID 5067339
1-[4-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]piperazin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 110659542

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 110659500) is 2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone is Cc1ccc(C(=O)N2CCN(CC(=O)c3cc(C)n(-c4ccc(F)cc4)c3C)CC2)cc1C.
What is the InChIKey of 2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is FRSQEJABOFELKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O2/c1-18-5-6-22(15-19(18)2)27(33)30-13-11-29(12-14-30)17-26(32)25-16-20(3)31(21(25)4)24-9-7-23(28)8-10-24/h5-10,15-16H,11-14,17H2,1-4H3.
What are the key properties of 2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 447.55 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 110659500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).