5-[(2-fluoro-5-methoxyphenyl)methyl]-5-[3-[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one

C23H34FN3O3 — CID 126462141

About 5-[(2-fluoro-5-methoxyphenyl)methyl]-5-[3-[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one

5-[(2-fluoro-5-methoxyphenyl)methyl]-5-[3-[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one (PubChem CID 126462141) has the molecular formula C23H34FN3O3 and a molecular weight of 419.54 g/mol. Its IUPAC name is 5-[(2-fluoro-5-methoxyphenyl)methyl]-5-[3-[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 5-[(2-fluoro-5-methoxyphenyl)methyl]-5-[3-[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one
• PubChem CID: 126462141
• Molecular Formula: C23H34FN3O3
• Molecular Weight: 419.54 g/mol
• Exact Mass: 419.26
• IUPAC Name: 5-[(2-fluoro-5-methoxyphenyl)methyl]-5-[3-[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one
• SMILES: COc1ccc(F)c(CC2(CCC(=O)N3CCN(C)C[C@@H]3C(C)C)CCC(=O)N2)c1
• InChI: InChI=1S/C23H34FN3O3/c1-16(2)20-15-26(3)11-12-27(20)22(29)8-10-23(9-7-21(28)25-23)14-17-13-18(30-4)5-6-19(17)24/h5-6,13,16,20H,7-12,14-15H2,1-4H3,(H,25,28)/t20-,23?/m1/s1
• InChIKey: ANTRMZVTSZHCOE-PPUHSXQSSA-N
• XLogP: 2.60
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.54
LogP ≤ 5	2.60
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-[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one?

The IUPAC name of 5-[(2-fluoro-5-methoxyphenyl)methyl]-5-[3-[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one (CID 126462141) is 5-[(2-fluoro-5-methoxyphenyl)methyl]-5-[3-[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one.

What is the SMILES notation for 5-[(2-fluoro-5-methoxyphenyl)methyl]-5-[3-[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one?

The canonical SMILES for 5-[(2-fluoro-5-methoxyphenyl)methyl]-5-[3-[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one is COc1ccc(F)c(CC2(CCC(=O)N3CCN(C)C[C@@H]3C(C)C)CCC(=O)N2)c1.

What is the InChIKey of 5-[(2-fluoro-5-methoxyphenyl)methyl]-5-[3-[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one?

The InChIKey is ANTRMZVTSZHCOE-PPUHSXQSSA-N. The full InChI is InChI=1S/C23H34FN3O3/c1-16(2)20-15-26(3)11-12-27(20)22(29)8-10-23(9-7-21(28)25-23)14-17-13-18(30-4)5-6-19(17)24/h5-6,13,16,20H,7-12,14-15H2,1-4H3,(H,25,28)/t20-,23?/m1/s1.

What are the key properties of 5-[(2-fluoro-5-methoxyphenyl)methyl]-5-[3-[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one?

5-[(2-fluoro-5-methoxyphenyl)methyl]-5-[3-[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one has a molecular weight of 419.54 g/mol, XLogP of 2.60, 7 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-[(2S)-4-methyl-2-propan-2-ylpiperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one is sourced from PubChem (CID 126462141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).