ethyl 4-[(3S)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate

C30H29F2N3O4 — CID 98054812

About ethyl 4-[(3S)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate

ethyl 4-[(3S)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 98054812) has the molecular formula C30H29F2N3O4 and a molecular weight of 533.58 g/mol. Its IUPAC name is ethyl 4-[(3S)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[(3S)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 98054812
• Molecular Formula: C30H29F2N3O4
• Molecular Weight: 533.58 g/mol
• Exact Mass: 533.21
• IUPAC Name: ethyl 4-[(3S)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: CCOC(=O)c1ccc(N2C(=O)C[C@H](N3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)C2=O)cc1
• InChI: InChI=1S/C30H29F2N3O4/c1-2-39-30(38)22-7-13-25(14-8-22)35-27(36)19-26(29(35)37)33-15-17-34(18-16-33)28(20-3-9-23(31)10-4-20)21-5-11-24(32)12-6-21/h3-14,26,28H,2,15-19H2,1H3/t26-/m0/s1
• InChIKey: WDEMODXQXPSXJJ-SANMLTNESA-N
• XLogP: 4.18
• TPSA: 70.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.58
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3S)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of ethyl 4-[(3S)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 98054812) is ethyl 4-[(3S)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate.

What is the SMILES notation for ethyl 4-[(3S)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?

The canonical SMILES for ethyl 4-[(3S)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)C[C@H](N3CCN(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)C2=O)cc1.

What is the InChIKey of ethyl 4-[(3S)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?

The InChIKey is WDEMODXQXPSXJJ-SANMLTNESA-N. The full InChI is InChI=1S/C30H29F2N3O4/c1-2-39-30(38)22-7-13-25(14-8-22)35-27(36)19-26(29(35)37)33-15-17-34(18-16-33)28(20-3-9-23(31)10-4-20)21-5-11-24(32)12-6-21/h3-14,26,28H,2,15-19H2,1H3/t26-/m0/s1.

What are the key properties of ethyl 4-[(3S)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?

ethyl 4-[(3S)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 533.58 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(3S)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 98054812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).