methyl (1R,3aR,6aR)-3,3-bis(3-chlorophenyl)-5-(4-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate

C26H19Cl2FN2O4 — CID 126195682

About methyl (1R,3aR,6aR)-3,3-bis(3-chlorophenyl)-5-(4-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate

methyl (1R,3aR,6aR)-3,3-bis(3-chlorophenyl)-5-(4-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate (PubChem CID 126195682) has the molecular formula C26H19Cl2FN2O4 and a molecular weight of 513.35 g/mol. Its IUPAC name is methyl (1R,3aR,6aR)-3,3-bis(3-chlorophenyl)-5-(4-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,3aR,6aR)-3,3-bis(3-chlorophenyl)-5-(4-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• PubChem CID: 126195682
• Molecular Formula: C26H19Cl2FN2O4
• Molecular Weight: 513.35 g/mol
• Exact Mass: 512.07
• IUPAC Name: methyl (1R,3aR,6aR)-3,3-bis(3-chlorophenyl)-5-(4-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
• SMILES: COC(=O)[C@@H]1NC(c2cccc(Cl)c2)(c2cccc(Cl)c2)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21
• InChI: InChI=1S/C26H19Cl2FN2O4/c1-35-25(34)22-20-21(24(33)31(23(20)32)19-10-8-18(29)9-11-19)26(30-22,14-4-2-6-16(27)12-14)15-5-3-7-17(28)13-15/h2-13,20-22,30H,1H3/t20-,21+,22-/m1/s1
• InChIKey: GPAFGDVVUIHYMU-BHIFYINESA-N
• XLogP: 4.33
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.35
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3aR,6aR)-3,3-bis(3-chlorophenyl)-5-(4-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate?

The IUPAC name of methyl (1R,3aR,6aR)-3,3-bis(3-chlorophenyl)-5-(4-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate (CID 126195682) is methyl (1R,3aR,6aR)-3,3-bis(3-chlorophenyl)-5-(4-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate.

What is the SMILES notation for methyl (1R,3aR,6aR)-3,3-bis(3-chlorophenyl)-5-(4-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate?

The canonical SMILES for methyl (1R,3aR,6aR)-3,3-bis(3-chlorophenyl)-5-(4-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate is COC(=O)[C@@H]1NC(c2cccc(Cl)c2)(c2cccc(Cl)c2)[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]21.

What is the InChIKey of methyl (1R,3aR,6aR)-3,3-bis(3-chlorophenyl)-5-(4-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate?

The InChIKey is GPAFGDVVUIHYMU-BHIFYINESA-N. The full InChI is InChI=1S/C26H19Cl2FN2O4/c1-35-25(34)22-20-21(24(33)31(23(20)32)19-10-8-18(29)9-11-19)26(30-22,14-4-2-6-16(27)12-14)15-5-3-7-17(28)13-15/h2-13,20-22,30H,1H3/t20-,21+,22-/m1/s1.

What are the key properties of methyl (1R,3aR,6aR)-3,3-bis(3-chlorophenyl)-5-(4-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate?

methyl (1R,3aR,6aR)-3,3-bis(3-chlorophenyl)-5-(4-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate has a molecular weight of 513.35 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,3aR,6aR)-3,3-bis(3-chlorophenyl)-5-(4-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate is sourced from PubChem (CID 126195682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).