2-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-1-(4-benzylpiperazin-1-yl)ethanone

C26H28FN3O2 — CID 20969490

IUPAC2-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-1-(4-benzylpiperazin-1-yl)ethanone
SMILESCC(=O)c1cc(-c2ccc(F)cc2)n(CC(=O)N2CCN(Cc3ccccc3)CC2)c1C
InChIInChI=1S/C26H28FN3O2/c1-19-24(20(2)31)16-25(22-8-10-23(27)11-9-22)30(19)18-26(32)29-14-12-28(13-15-29)17-21-6-4-3-5-7-21/h3-11,16H,12-15,17-18H2,1-2H3
InChIKeyRCVAKWAJNFJFCP-UHFFFAOYSA-N
MW433.53 g/mol
LogP4.15
Rot. Bonds6

About 2-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-1-(4-benzylpiperazin-1-yl)ethanone

2-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-1-(4-benzylpiperazin-1-yl)ethanone (PubChem CID 20969490) has the molecular formula C26H28FN3O2 and a molecular weight of 433.53 g/mol. Its IUPAC name is 2-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-1-(4-benzylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-1-(4-benzylpiperazin-1-yl)ethanone
PubChem CID20969490
Molecular FormulaC26H28FN3O2
Molecular Weight433.53 g/mol
Exact Mass433.22
IUPAC Name2-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-1-(4-benzylpiperazin-1-yl)ethanone
SMILESCC(=O)c1cc(-c2ccc(F)cc2)n(CC(=O)N2CCN(Cc3ccccc3)CC2)c1C
InChIInChI=1S/C26H28FN3O2/c1-19-24(20(2)31)16-25(22-8-10-23(27)11-9-22)30(19)18-26(32)29-14-12-28(13-15-29)17-21-6-4-3-5-7-21/h3-11,16H,12-15,17-18H2,1-2H3
InChIKeyRCVAKWAJNFJFCP-UHFFFAOYSA-N
XLogP4.15
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-1-[4-(2,5-dimethylphenyl)piperazin-1-yl]ethanone
CID 4206419
1-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)ethanone
CID 21241521
1-(4-benzylpiperazin-1-yl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 33016901
2-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-N-tert-butylacetamide
CID 4994805
3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-5-(4-fluorophenyl)-5-methylimidazolidine-2,4-dione
CID 46523676
2-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-1-[4-[3-methoxypropyl(methyl)amino]piperidin-1-yl]ethanone
CID 20885959
1-(4-benzylpiperazin-1-yl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethanone
CID 87015706
1-(4-benzylpiperazin-1-yl)-2-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 110773664
1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea
CID 17439386
1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
CID 13023421
3-[5-(4-fluorophenyl)-2-methyl-3-[2-(4-methylpiperazin-1-yl)acetyl]pyrrol-1-yl]propanoic acid
CID 170861249
3-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-5-(4-fluorophenyl)-5-methylimidazolidine-2,4-dione
CID 43044254

Frequently Asked Questions

What is the IUPAC name of 2-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-1-(4-benzylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-1-(4-benzylpiperazin-1-yl)ethanone (CID 20969490) is 2-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-1-(4-benzylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-1-(4-benzylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-1-(4-benzylpiperazin-1-yl)ethanone is CC(=O)c1cc(-c2ccc(F)cc2)n(CC(=O)N2CCN(Cc3ccccc3)CC2)c1C.
What is the InChIKey of 2-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-1-(4-benzylpiperazin-1-yl)ethanone?
The InChIKey is RCVAKWAJNFJFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O2/c1-19-24(20(2)31)16-25(22-8-10-23(27)11-9-22)30(19)18-26(32)29-14-12-28(13-15-29)17-21-6-4-3-5-7-21/h3-11,16H,12-15,17-18H2,1-2H3.
What are the key properties of 2-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-1-(4-benzylpiperazin-1-yl)ethanone?
2-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-1-(4-benzylpiperazin-1-yl)ethanone has a molecular weight of 433.53 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-acetyl-5-(4-fluorophenyl)-2-methylpyrrol-1-yl]-1-(4-benzylpiperazin-1-yl)ethanone is sourced from PubChem (CID 20969490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).