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

C26H32FN3O3 — CID 125155692

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

(5R)-5-[(2-fluoro-4-methoxyphenyl)methyl]-5-[3-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one (PubChem CID 125155692) has the molecular formula C26H32FN3O3 and a molecular weight of 453.56 g/mol. Its IUPAC name is (5R)-5-[(2-fluoro-4-methoxyphenyl)methyl]-5-[3-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (5R)-5-[(2-fluoro-4-methoxyphenyl)methyl]-5-[3-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one
• PubChem CID: 125155692
• Molecular Formula: C26H32FN3O3
• Molecular Weight: 453.56 g/mol
• Exact Mass: 453.24
• IUPAC Name: (5R)-5-[(2-fluoro-4-methoxyphenyl)methyl]-5-[3-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one
• SMILES: COc1ccc(C[C@]2(CCC(=O)N3CCN(C)C[C@@H]3c3ccccc3)CCC(=O)N2)c(F)c1
• InChI: InChI=1S/C26H32FN3O3/c1-29-14-15-30(23(18-29)19-6-4-3-5-7-19)25(32)11-13-26(12-10-24(31)28-26)17-20-8-9-21(33-2)16-22(20)27/h3-9,16,23H,10-15,17-18H2,1-2H3,(H,28,31)/t23-,26-/m1/s1
• InChIKey: CYWLLWVLOVOFOO-ZEQKJWHPSA-N
• XLogP: 3.32
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.56
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(2-fluoro-4-methoxyphenyl)methyl]-5-[3-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one?

The IUPAC name of (5R)-5-[(2-fluoro-4-methoxyphenyl)methyl]-5-[3-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one (CID 125155692) is (5R)-5-[(2-fluoro-4-methoxyphenyl)methyl]-5-[3-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one.

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

The canonical SMILES for (5R)-5-[(2-fluoro-4-methoxyphenyl)methyl]-5-[3-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one is COc1ccc(C[C@]2(CCC(=O)N3CCN(C)C[C@@H]3c3ccccc3)CCC(=O)N2)c(F)c1.

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

The InChIKey is CYWLLWVLOVOFOO-ZEQKJWHPSA-N. The full InChI is InChI=1S/C26H32FN3O3/c1-29-14-15-30(23(18-29)19-6-4-3-5-7-19)25(32)11-13-26(12-10-24(31)28-26)17-20-8-9-21(33-2)16-22(20)27/h3-9,16,23H,10-15,17-18H2,1-2H3,(H,28,31)/t23-,26-/m1/s1.

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

(5R)-5-[(2-fluoro-4-methoxyphenyl)methyl]-5-[3-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one has a molecular weight of 453.56 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[(2-fluoro-4-methoxyphenyl)methyl]-5-[3-[(2S)-4-methyl-2-phenylpiperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one is sourced from PubChem (CID 125155692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).