(3R)-3-(4-benzhydrylpiperazin-1-yl)-1-[4-[chloro(difluoro)methoxy]phenyl]pyrrolidine-2,5-dione

C28H26ClF2N3O3 — CID 1038557

About (3R)-3-(4-benzhydrylpiperazin-1-yl)-1-[4-[chloro(difluoro)methoxy]phenyl]pyrrolidine-2,5-dione

(3R)-3-(4-benzhydrylpiperazin-1-yl)-1-[4-[chloro(difluoro)methoxy]phenyl]pyrrolidine-2,5-dione (PubChem CID 1038557) has the molecular formula C28H26ClF2N3O3 and a molecular weight of 525.98 g/mol. Its IUPAC name is (3R)-3-(4-benzhydrylpiperazin-1-yl)-1-[4-[chloro(difluoro)methoxy]phenyl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3R)-3-(4-benzhydrylpiperazin-1-yl)-1-[4-[chloro(difluoro)methoxy]phenyl]pyrrolidine-2,5-dione
• PubChem CID: 1038557
• Molecular Formula: C28H26ClF2N3O3
• Molecular Weight: 525.98 g/mol
• Exact Mass: 525.16
• IUPAC Name: (3R)-3-(4-benzhydrylpiperazin-1-yl)-1-[4-[chloro(difluoro)methoxy]phenyl]pyrrolidine-2,5-dione
• SMILES: O=C1C[C@@H](N2CCN(C(c3ccccc3)c3ccccc3)CC2)C(=O)N1c1ccc(OC(F)(F)Cl)cc1
• InChI: InChI=1S/C28H26ClF2N3O3/c29-28(30,31)37-23-13-11-22(12-14-23)34-25(35)19-24(27(34)36)32-15-17-33(18-16-32)26(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14,24,26H,15-19H2/t24-/m1/s1
• InChIKey: ZCOYZJBHUDMCSE-XMMPIXPASA-N
• XLogP: 4.89
• TPSA: 53.09 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.98
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-benzhydrylpiperazin-1-yl)-1-[4-[chloro(difluoro)methoxy]phenyl]pyrrolidine-2,5-dione?

The IUPAC name of (3R)-3-(4-benzhydrylpiperazin-1-yl)-1-[4-[chloro(difluoro)methoxy]phenyl]pyrrolidine-2,5-dione (CID 1038557) is (3R)-3-(4-benzhydrylpiperazin-1-yl)-1-[4-[chloro(difluoro)methoxy]phenyl]pyrrolidine-2,5-dione.

What is the SMILES notation for (3R)-3-(4-benzhydrylpiperazin-1-yl)-1-[4-[chloro(difluoro)methoxy]phenyl]pyrrolidine-2,5-dione?

The canonical SMILES for (3R)-3-(4-benzhydrylpiperazin-1-yl)-1-[4-[chloro(difluoro)methoxy]phenyl]pyrrolidine-2,5-dione is O=C1C[C@@H](N2CCN(C(c3ccccc3)c3ccccc3)CC2)C(=O)N1c1ccc(OC(F)(F)Cl)cc1.

What is the InChIKey of (3R)-3-(4-benzhydrylpiperazin-1-yl)-1-[4-[chloro(difluoro)methoxy]phenyl]pyrrolidine-2,5-dione?

The InChIKey is ZCOYZJBHUDMCSE-XMMPIXPASA-N. The full InChI is InChI=1S/C28H26ClF2N3O3/c29-28(30,31)37-23-13-11-22(12-14-23)34-25(35)19-24(27(34)36)32-15-17-33(18-16-32)26(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14,24,26H,15-19H2/t24-/m1/s1.

What are the key properties of (3R)-3-(4-benzhydrylpiperazin-1-yl)-1-[4-[chloro(difluoro)methoxy]phenyl]pyrrolidine-2,5-dione?

(3R)-3-(4-benzhydrylpiperazin-1-yl)-1-[4-[chloro(difluoro)methoxy]phenyl]pyrrolidine-2,5-dione has a molecular weight of 525.98 g/mol, XLogP of 4.89, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-(4-benzhydrylpiperazin-1-yl)-1-[4-[chloro(difluoro)methoxy]phenyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 1038557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).