2-(3,4-difluorophenyl)-N-[3-(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propyl]-2-(2-oxopyrrolidin-1-yl)acetamide

C27H30F3N3O3 — CID 10255465

About 2-(3,4-difluorophenyl)-N-[3-(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propyl]-2-(2-oxopyrrolidin-1-yl)acetamide

2-(3,4-difluorophenyl)-N-[3-(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propyl]-2-(2-oxopyrrolidin-1-yl)acetamide (PubChem CID 10255465) has the molecular formula C27H30F3N3O3 and a molecular weight of 501.55 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-N-[3-(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propyl]-2-(2-oxopyrrolidin-1-yl)acetamide.

Molecular Properties

• Compound Name: 2-(3,4-difluorophenyl)-N-[3-(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propyl]-2-(2-oxopyrrolidin-1-yl)acetamide
• PubChem CID: 10255465
• Molecular Formula: C27H30F3N3O3
• Molecular Weight: 501.55 g/mol
• Exact Mass: 501.22
• IUPAC Name: 2-(3,4-difluorophenyl)-N-[3-(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propyl]-2-(2-oxopyrrolidin-1-yl)acetamide
• SMILES: O=C(NCCCN1CCC2(CC1)OCc1ccc(F)cc12)C(c1ccc(F)c(F)c1)N1CCCC1=O
• InChI: InChI=1S/C27H30F3N3O3/c28-20-6-4-19-17-36-27(21(19)16-20)8-13-32(14-9-27)11-2-10-31-26(35)25(33-12-1-3-24(33)34)18-5-7-22(29)23(30)15-18/h4-7,15-16,25H,1-3,8-14,17H2,(H,31,35)
• InChIKey: URBAANJLYSTNNG-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.55
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-N-[3-(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propyl]-2-(2-oxopyrrolidin-1-yl)acetamide?

The IUPAC name of 2-(3,4-difluorophenyl)-N-[3-(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propyl]-2-(2-oxopyrrolidin-1-yl)acetamide (CID 10255465) is 2-(3,4-difluorophenyl)-N-[3-(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propyl]-2-(2-oxopyrrolidin-1-yl)acetamide.

What is the SMILES notation for 2-(3,4-difluorophenyl)-N-[3-(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propyl]-2-(2-oxopyrrolidin-1-yl)acetamide?

The canonical SMILES for 2-(3,4-difluorophenyl)-N-[3-(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propyl]-2-(2-oxopyrrolidin-1-yl)acetamide is O=C(NCCCN1CCC2(CC1)OCc1ccc(F)cc12)C(c1ccc(F)c(F)c1)N1CCCC1=O.

What is the InChIKey of 2-(3,4-difluorophenyl)-N-[3-(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propyl]-2-(2-oxopyrrolidin-1-yl)acetamide?

The InChIKey is URBAANJLYSTNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N3O3/c28-20-6-4-19-17-36-27(21(19)16-20)8-13-32(14-9-27)11-2-10-31-26(35)25(33-12-1-3-24(33)34)18-5-7-22(29)23(30)15-18/h4-7,15-16,25H,1-3,8-14,17H2,(H,31,35).

What are the key properties of 2-(3,4-difluorophenyl)-N-[3-(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propyl]-2-(2-oxopyrrolidin-1-yl)acetamide?

2-(3,4-difluorophenyl)-N-[3-(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propyl]-2-(2-oxopyrrolidin-1-yl)acetamide has a molecular weight of 501.55 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-difluorophenyl)-N-[3-(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propyl]-2-(2-oxopyrrolidin-1-yl)acetamide is sourced from PubChem (CID 10255465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).