2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone

C26H32FN3O4 — CID 25377631

About 2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone

2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone (PubChem CID 25377631) has the molecular formula C26H32FN3O4 and a molecular weight of 469.56 g/mol. Its IUPAC name is 2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
• PubChem CID: 25377631
• Molecular Formula: C26H32FN3O4
• Molecular Weight: 469.56 g/mol
• Exact Mass: 469.24
• IUPAC Name: 2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
• SMILES: COc1ccc(OC)c([C@@H]2CCCN2C(=O)CN2CCN(c3ccc(C(C)=O)cc3F)CC2)c1
• InChI: InChI=1S/C26H32FN3O4/c1-18(31)19-6-8-24(22(27)15-19)29-13-11-28(12-14-29)17-26(32)30-10-4-5-23(30)21-16-20(33-2)7-9-25(21)34-3/h6-9,15-16,23H,4-5,10-14,17H2,1-3H3/t23-/m0/s1
• InChIKey: RHBKAWCNAZPPTK-QHCPKHFHSA-N
• XLogP: 3.53
• TPSA: 62.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.56
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?

The IUPAC name of 2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone (CID 25377631) is 2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone.

What is the SMILES notation for 2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?

The canonical SMILES for 2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone is COc1ccc(OC)c([C@@H]2CCCN2C(=O)CN2CCN(c3ccc(C(C)=O)cc3F)CC2)c1.

What is the InChIKey of 2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?

The InChIKey is RHBKAWCNAZPPTK-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H32FN3O4/c1-18(31)19-6-8-24(22(27)15-19)29-13-11-28(12-14-29)17-26(32)30-10-4-5-23(30)21-16-20(33-2)7-9-25(21)34-3/h6-9,15-16,23H,4-5,10-14,17H2,1-3H3/t23-/m0/s1.

What are the key properties of 2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?

2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone has a molecular weight of 469.56 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 25377631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).