5-[(2-fluoro-5-methoxyphenyl)methyl]-5-[3-oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propyl]pyrrolidin-2-one

C28H34FN3O3 — CID 74588759

About 5-[(2-fluoro-5-methoxyphenyl)methyl]-5-[3-oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propyl]pyrrolidin-2-one

5-[(2-fluoro-5-methoxyphenyl)methyl]-5-[3-oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propyl]pyrrolidin-2-one (PubChem CID 74588759) has the molecular formula C28H34FN3O3 and a molecular weight of 479.60 g/mol. Its IUPAC name is 5-[(2-fluoro-5-methoxyphenyl)methyl]-5-[3-oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 5-[(2-fluoro-5-methoxyphenyl)methyl]-5-[3-oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propyl]pyrrolidin-2-one
• PubChem CID: 74588759
• Molecular Formula: C28H34FN3O3
• Molecular Weight: 479.60 g/mol
• Exact Mass: 479.26
• IUPAC Name: 5-[(2-fluoro-5-methoxyphenyl)methyl]-5-[3-oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propyl]pyrrolidin-2-one
• SMILES: COc1ccc(F)c(CC2(CCC(=O)N3CCN(CC=Cc4ccccc4)CC3)CCC(=O)N2)c1
• InChI: InChI=1S/C28H34FN3O3/c1-35-24-9-10-25(29)23(20-24)21-28(13-11-26(33)30-28)14-12-27(34)32-18-16-31(17-19-32)15-5-8-22-6-3-2-4-7-22/h2-10,20H,11-19,21H2,1H3,(H,30,33)
• InChIKey: AIARQPGZCOIQKB-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.60
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[(2-fluoro-5-methoxyphenyl)methyl]-5-[3-oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propyl]pyrrolidin-2-one?

The IUPAC name of 5-[(2-fluoro-5-methoxyphenyl)methyl]-5-[3-oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propyl]pyrrolidin-2-one (CID 74588759) is 5-[(2-fluoro-5-methoxyphenyl)methyl]-5-[3-oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propyl]pyrrolidin-2-one.

What is the SMILES notation for 5-[(2-fluoro-5-methoxyphenyl)methyl]-5-[3-oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propyl]pyrrolidin-2-one?

The canonical SMILES for 5-[(2-fluoro-5-methoxyphenyl)methyl]-5-[3-oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propyl]pyrrolidin-2-one is COc1ccc(F)c(CC2(CCC(=O)N3CCN(CC=Cc4ccccc4)CC3)CCC(=O)N2)c1.

What is the InChIKey of 5-[(2-fluoro-5-methoxyphenyl)methyl]-5-[3-oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propyl]pyrrolidin-2-one?

The InChIKey is AIARQPGZCOIQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN3O3/c1-35-24-9-10-25(29)23(20-24)21-28(13-11-26(33)30-28)14-12-27(34)32-18-16-31(17-19-32)15-5-8-22-6-3-2-4-7-22/h2-10,20H,11-19,21H2,1H3,(H,30,33).

What are the key properties of 5-[(2-fluoro-5-methoxyphenyl)methyl]-5-[3-oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propyl]pyrrolidin-2-one?

5-[(2-fluoro-5-methoxyphenyl)methyl]-5-[3-oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propyl]pyrrolidin-2-one has a molecular weight of 479.60 g/mol, XLogP of 3.66, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-fluoro-5-methoxyphenyl)methyl]-5-[3-oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propyl]pyrrolidin-2-one is sourced from PubChem (CID 74588759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).