2-(2-benzoylpyrrol-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone

C23H22FN3O2 — CID 3245198

IUPAC2-(2-benzoylpyrrol-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
SMILESO=C(c1ccccc1)c1cccn1CC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C23H22FN3O2/c24-19-8-10-20(11-9-19)25-13-15-26(16-14-25)22(28)17-27-12-4-7-21(27)23(29)18-5-2-1-3-6-18/h1-12H,13-17H2
InChIKeyIDIFJTYHWBVNOW-UHFFFAOYSA-N
MW391.45 g/mol
LogP3.21
Rot. Bonds5

About 2-(2-benzoylpyrrol-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone

2-(2-benzoylpyrrol-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone (PubChem CID 3245198) has the molecular formula C23H22FN3O2 and a molecular weight of 391.45 g/mol. Its IUPAC name is 2-(2-benzoylpyrrol-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-benzoylpyrrol-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
PubChem CID3245198
Molecular FormulaC23H22FN3O2
Molecular Weight391.45 g/mol
Exact Mass391.17
IUPAC Name2-(2-benzoylpyrrol-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
SMILESO=C(c1ccccc1)c1cccn1CC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C23H22FN3O2/c24-19-8-10-20(11-9-19)25-13-15-26(16-14-25)22(28)17-27-12-4-7-21(27)23(29)18-5-2-1-3-6-18/h1-12H,13-17H2
InChIKeyIDIFJTYHWBVNOW-UHFFFAOYSA-N
XLogP3.21
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-benzoylpyrrol-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(2-benzoylpyrrol-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone (CID 3245198) is 2-(2-benzoylpyrrol-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-benzoylpyrrol-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-benzoylpyrrol-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone is O=C(c1ccccc1)c1cccn1CC(=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 2-(2-benzoylpyrrol-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
The InChIKey is IDIFJTYHWBVNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O2/c24-19-8-10-20(11-9-19)25-13-15-26(16-14-25)22(28)17-27-12-4-7-21(27)23(29)18-5-2-1-3-6-18/h1-12H,13-17H2.
What are the key properties of 2-(2-benzoylpyrrol-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone?
2-(2-benzoylpyrrol-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone has a molecular weight of 391.45 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzoylpyrrol-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 3245198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).