1-[5-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone

C22H22FN3O2S — CID 37399706

About 1-[5-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone

1-[5-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone (PubChem CID 37399706) has the molecular formula C22H22FN3O2S and a molecular weight of 411.50 g/mol. Its IUPAC name is 1-[5-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
• PubChem CID: 37399706
• Molecular Formula: C22H22FN3O2S
• Molecular Weight: 411.50 g/mol
• Exact Mass: 411.14
• IUPAC Name: 1-[5-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
• SMILES: CC(=O)c1c[nH]c(C(=O)N2CCN(Cc3ccc(-c4cccc(F)c4)s3)CC2)c1
• InChI: InChI=1S/C22H22FN3O2S/c1-15(27)17-12-20(24-13-17)22(28)26-9-7-25(8-10-26)14-19-5-6-21(29-19)16-3-2-4-18(23)11-16/h2-6,11-13,24H,7-10,14H2,1H3
• InChIKey: CUYQMQWYJONVFN-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 56.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.50
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone?

The IUPAC name of 1-[5-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone (CID 37399706) is 1-[5-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone.

What is the SMILES notation for 1-[5-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone?

The canonical SMILES for 1-[5-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone is CC(=O)c1c[nH]c(C(=O)N2CCN(Cc3ccc(-c4cccc(F)c4)s3)CC2)c1.

What is the InChIKey of 1-[5-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone?

The InChIKey is CUYQMQWYJONVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2S/c1-15(27)17-12-20(24-13-17)22(28)26-9-7-25(8-10-26)14-19-5-6-21(29-19)16-3-2-4-18(23)11-16/h2-6,11-13,24H,7-10,14H2,1H3.

What are the key properties of 1-[5-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone?

1-[5-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone has a molecular weight of 411.50 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[4-[[5-(3-fluorophenyl)thiophen-2-yl]methyl]piperazine-1-carbonyl]-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 37399706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).