2-(3,4-difluorophenyl)-N-(2-hydroxy-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-N-methyl-2-(2-oxopyrrolidin-1-yl)acetamide

C28H33F2N3O4 — CID 10414089

About 2-(3,4-difluorophenyl)-N-(2-hydroxy-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-N-methyl-2-(2-oxopyrrolidin-1-yl)acetamide

2-(3,4-difluorophenyl)-N-(2-hydroxy-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-N-methyl-2-(2-oxopyrrolidin-1-yl)acetamide (PubChem CID 10414089) has the molecular formula C28H33F2N3O4 and a molecular weight of 513.59 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-N-(2-hydroxy-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-N-methyl-2-(2-oxopyrrolidin-1-yl)acetamide.

Molecular Properties

• Compound Name: 2-(3,4-difluorophenyl)-N-(2-hydroxy-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-N-methyl-2-(2-oxopyrrolidin-1-yl)acetamide
• PubChem CID: 10414089
• Molecular Formula: C28H33F2N3O4
• Molecular Weight: 513.59 g/mol
• Exact Mass: 513.24
• IUPAC Name: 2-(3,4-difluorophenyl)-N-(2-hydroxy-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-N-methyl-2-(2-oxopyrrolidin-1-yl)acetamide
• SMILES: CN(CC(O)CN1CCC2(CC1)OCc1ccccc12)C(=O)C(c1ccc(F)c(F)c1)N1CCCC1=O
• InChI: InChI=1S/C28H33F2N3O4/c1-31(27(36)26(33-12-4-7-25(33)35)19-8-9-23(29)24(30)15-19)16-21(34)17-32-13-10-28(11-14-32)22-6-3-2-5-20(22)18-37-28/h2-3,5-6,8-9,15,21,26,34H,4,7,10-14,16-18H2,1H3
• InChIKey: SKISDCWDBIANBB-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 73.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.59
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-N-(2-hydroxy-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-N-methyl-2-(2-oxopyrrolidin-1-yl)acetamide?

The IUPAC name of 2-(3,4-difluorophenyl)-N-(2-hydroxy-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-N-methyl-2-(2-oxopyrrolidin-1-yl)acetamide (CID 10414089) is 2-(3,4-difluorophenyl)-N-(2-hydroxy-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-N-methyl-2-(2-oxopyrrolidin-1-yl)acetamide.

What is the SMILES notation for 2-(3,4-difluorophenyl)-N-(2-hydroxy-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-N-methyl-2-(2-oxopyrrolidin-1-yl)acetamide?

The canonical SMILES for 2-(3,4-difluorophenyl)-N-(2-hydroxy-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-N-methyl-2-(2-oxopyrrolidin-1-yl)acetamide is CN(CC(O)CN1CCC2(CC1)OCc1ccccc12)C(=O)C(c1ccc(F)c(F)c1)N1CCCC1=O.

What is the InChIKey of 2-(3,4-difluorophenyl)-N-(2-hydroxy-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-N-methyl-2-(2-oxopyrrolidin-1-yl)acetamide?

The InChIKey is SKISDCWDBIANBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N3O4/c1-31(27(36)26(33-12-4-7-25(33)35)19-8-9-23(29)24(30)15-19)16-21(34)17-32-13-10-28(11-14-32)22-6-3-2-5-20(22)18-37-28/h2-3,5-6,8-9,15,21,26,34H,4,7,10-14,16-18H2,1H3.

What are the key properties of 2-(3,4-difluorophenyl)-N-(2-hydroxy-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-N-methyl-2-(2-oxopyrrolidin-1-yl)acetamide?

2-(3,4-difluorophenyl)-N-(2-hydroxy-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-N-methyl-2-(2-oxopyrrolidin-1-yl)acetamide has a molecular weight of 513.59 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-difluorophenyl)-N-(2-hydroxy-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)-N-methyl-2-(2-oxopyrrolidin-1-yl)acetamide is sourced from PubChem (CID 10414089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).