6-chloro-3'-(2,3-difluorophenyl)-5'-(2,2-dimethylpropyl)-N-(3-hydroxy-3-methylcyclobutyl)-2-oxospiro[1-benzofuran-3,4'-pyrrolidine]-2'-carboxamide

C28H31ClF2N2O4 — CID 123776463

About 6-chloro-3'-(2,3-difluorophenyl)-5'-(2,2-dimethylpropyl)-N-(3-hydroxy-3-methylcyclobutyl)-2-oxospiro[1-benzofuran-3,4'-pyrrolidine]-2'-carboxamide

6-chloro-3'-(2,3-difluorophenyl)-5'-(2,2-dimethylpropyl)-N-(3-hydroxy-3-methylcyclobutyl)-2-oxospiro[1-benzofuran-3,4'-pyrrolidine]-2'-carboxamide (PubChem CID 123776463) has the molecular formula C28H31ClF2N2O4 and a molecular weight of 533.02 g/mol. Its IUPAC name is 6-chloro-3'-(2,3-difluorophenyl)-5'-(2,2-dimethylpropyl)-N-(3-hydroxy-3-methylcyclobutyl)-2-oxospiro[1-benzofuran-3,4'-pyrrolidine]-2'-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-3'-(2,3-difluorophenyl)-5'-(2,2-dimethylpropyl)-N-(3-hydroxy-3-methylcyclobutyl)-2-oxospiro[1-benzofuran-3,4'-pyrrolidine]-2'-carboxamide
• PubChem CID: 123776463
• Molecular Formula: C28H31ClF2N2O4
• Molecular Weight: 533.02 g/mol
• Exact Mass: 532.19
• IUPAC Name: 6-chloro-3'-(2,3-difluorophenyl)-5'-(2,2-dimethylpropyl)-N-(3-hydroxy-3-methylcyclobutyl)-2-oxospiro[1-benzofuran-3,4'-pyrrolidine]-2'-carboxamide
• SMILES: CC(C)(C)CC1NC(C(=O)NC2CC(C)(O)C2)C(c2cccc(F)c2F)C12C(=O)Oc1cc(Cl)ccc12
• InChI: InChI=1S/C28H31ClF2N2O4/c1-26(2,3)13-20-28(17-9-8-14(29)10-19(17)37-25(28)35)21(16-6-5-7-18(30)22(16)31)23(33-20)24(34)32-15-11-27(4,36)12-15/h5-10,15,20-21,23,33,36H,11-13H2,1-4H3,(H,32,34)
• InChIKey: RLEBURVTXKTIGL-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 87.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.02
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3'-(2,3-difluorophenyl)-5'-(2,2-dimethylpropyl)-N-(3-hydroxy-3-methylcyclobutyl)-2-oxospiro[1-benzofuran-3,4'-pyrrolidine]-2'-carboxamide?

The IUPAC name of 6-chloro-3'-(2,3-difluorophenyl)-5'-(2,2-dimethylpropyl)-N-(3-hydroxy-3-methylcyclobutyl)-2-oxospiro[1-benzofuran-3,4'-pyrrolidine]-2'-carboxamide (CID 123776463) is 6-chloro-3'-(2,3-difluorophenyl)-5'-(2,2-dimethylpropyl)-N-(3-hydroxy-3-methylcyclobutyl)-2-oxospiro[1-benzofuran-3,4'-pyrrolidine]-2'-carboxamide.

What is the SMILES notation for 6-chloro-3'-(2,3-difluorophenyl)-5'-(2,2-dimethylpropyl)-N-(3-hydroxy-3-methylcyclobutyl)-2-oxospiro[1-benzofuran-3,4'-pyrrolidine]-2'-carboxamide?

The canonical SMILES for 6-chloro-3'-(2,3-difluorophenyl)-5'-(2,2-dimethylpropyl)-N-(3-hydroxy-3-methylcyclobutyl)-2-oxospiro[1-benzofuran-3,4'-pyrrolidine]-2'-carboxamide is CC(C)(C)CC1NC(C(=O)NC2CC(C)(O)C2)C(c2cccc(F)c2F)C12C(=O)Oc1cc(Cl)ccc12.

What is the InChIKey of 6-chloro-3'-(2,3-difluorophenyl)-5'-(2,2-dimethylpropyl)-N-(3-hydroxy-3-methylcyclobutyl)-2-oxospiro[1-benzofuran-3,4'-pyrrolidine]-2'-carboxamide?

The InChIKey is RLEBURVTXKTIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClF2N2O4/c1-26(2,3)13-20-28(17-9-8-14(29)10-19(17)37-25(28)35)21(16-6-5-7-18(30)22(16)31)23(33-20)24(34)32-15-11-27(4,36)12-15/h5-10,15,20-21,23,33,36H,11-13H2,1-4H3,(H,32,34).

What are the key properties of 6-chloro-3'-(2,3-difluorophenyl)-5'-(2,2-dimethylpropyl)-N-(3-hydroxy-3-methylcyclobutyl)-2-oxospiro[1-benzofuran-3,4'-pyrrolidine]-2'-carboxamide?

6-chloro-3'-(2,3-difluorophenyl)-5'-(2,2-dimethylpropyl)-N-(3-hydroxy-3-methylcyclobutyl)-2-oxospiro[1-benzofuran-3,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 533.02 g/mol, XLogP of 4.36, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3'-(2,3-difluorophenyl)-5'-(2,2-dimethylpropyl)-N-(3-hydroxy-3-methylcyclobutyl)-2-oxospiro[1-benzofuran-3,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 123776463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).