methyl 4-[[2-[(4R)-1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate

C27H23F2N3O5 — CID 41263517

About methyl 4-[[2-[(4R)-1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate

methyl 4-[[2-[(4R)-1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate (PubChem CID 41263517) has the molecular formula C27H23F2N3O5 and a molecular weight of 507.49 g/mol. Its IUPAC name is methyl 4-[[2-[(4R)-1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[2-[(4R)-1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate
• PubChem CID: 41263517
• Molecular Formula: C27H23F2N3O5
• Molecular Weight: 507.49 g/mol
• Exact Mass: 507.16
• IUPAC Name: methyl 4-[[2-[(4R)-1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate
• SMILES: COC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)N2CCc2ccc(F)cc2)cc1
• InChI: InChI=1S/C27H23F2N3O5/c1-37-26(35)18-4-10-21(11-5-18)30-24(33)16-23-25(34)32(22-12-8-20(29)9-13-22)27(36)31(23)15-14-17-2-6-19(28)7-3-17/h2-13,23H,14-16H2,1H3,(H,30,33)/t23-/m1/s1
• InChIKey: PJHSVTMJWFAZHU-HSZRJFAPSA-N
• XLogP: 4.16
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.49
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(4R)-1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate?

The IUPAC name of methyl 4-[[2-[(4R)-1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate (CID 41263517) is methyl 4-[[2-[(4R)-1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate.

What is the SMILES notation for methyl 4-[[2-[(4R)-1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate?

The canonical SMILES for methyl 4-[[2-[(4R)-1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)N2CCc2ccc(F)cc2)cc1.

What is the InChIKey of methyl 4-[[2-[(4R)-1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate?

The InChIKey is PJHSVTMJWFAZHU-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H23F2N3O5/c1-37-26(35)18-4-10-21(11-5-18)30-24(33)16-23-25(34)32(22-12-8-20(29)9-13-22)27(36)31(23)15-14-17-2-6-19(28)7-3-17/h2-13,23H,14-16H2,1H3,(H,30,33)/t23-/m1/s1.

What are the key properties of methyl 4-[[2-[(4R)-1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate?

methyl 4-[[2-[(4R)-1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate has a molecular weight of 507.49 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[2-[(4R)-1-(4-fluorophenyl)-3-[2-(4-fluorophenyl)ethyl]-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 41263517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).