2-(3,4-difluorophenyl)-N-[3-(6-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propyl]-N-methyl-2-(2-methylimidazol-1-yl)acetamide

C28H31F3N4O2 — CID 11756146

About 2-(3,4-difluorophenyl)-N-[3-(6-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propyl]-N-methyl-2-(2-methylimidazol-1-yl)acetamide

2-(3,4-difluorophenyl)-N-[3-(6-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propyl]-N-methyl-2-(2-methylimidazol-1-yl)acetamide (PubChem CID 11756146) has the molecular formula C28H31F3N4O2 and a molecular weight of 512.58 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-N-[3-(6-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propyl]-N-methyl-2-(2-methylimidazol-1-yl)acetamide.

Molecular Properties

• Compound Name: 2-(3,4-difluorophenyl)-N-[3-(6-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propyl]-N-methyl-2-(2-methylimidazol-1-yl)acetamide
• PubChem CID: 11756146
• Molecular Formula: C28H31F3N4O2
• Molecular Weight: 512.58 g/mol
• Exact Mass: 512.24
• IUPAC Name: 2-(3,4-difluorophenyl)-N-[3-(6-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propyl]-N-methyl-2-(2-methylimidazol-1-yl)acetamide
• SMILES: Cc1nccn1C(C(=O)N(C)CCCN1CCC2(CC1)OCc1cc(F)ccc12)c1ccc(F)c(F)c1
• InChI: InChI=1S/C28H31F3N4O2/c1-19-32-10-15-35(19)26(20-4-7-24(30)25(31)17-20)27(36)33(2)11-3-12-34-13-8-28(9-14-34)23-6-5-22(29)16-21(23)18-37-28/h4-7,10,15-17,26H,3,8-9,11-14,18H2,1-2H3
• InChIKey: XLECGAMYLAOCDI-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 50.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.58
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-N-[3-(6-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propyl]-N-methyl-2-(2-methylimidazol-1-yl)acetamide?

The IUPAC name of 2-(3,4-difluorophenyl)-N-[3-(6-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propyl]-N-methyl-2-(2-methylimidazol-1-yl)acetamide (CID 11756146) is 2-(3,4-difluorophenyl)-N-[3-(6-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propyl]-N-methyl-2-(2-methylimidazol-1-yl)acetamide.

What is the SMILES notation for 2-(3,4-difluorophenyl)-N-[3-(6-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propyl]-N-methyl-2-(2-methylimidazol-1-yl)acetamide?

The canonical SMILES for 2-(3,4-difluorophenyl)-N-[3-(6-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propyl]-N-methyl-2-(2-methylimidazol-1-yl)acetamide is Cc1nccn1C(C(=O)N(C)CCCN1CCC2(CC1)OCc1cc(F)ccc12)c1ccc(F)c(F)c1.

What is the InChIKey of 2-(3,4-difluorophenyl)-N-[3-(6-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propyl]-N-methyl-2-(2-methylimidazol-1-yl)acetamide?

The InChIKey is XLECGAMYLAOCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4O2/c1-19-32-10-15-35(19)26(20-4-7-24(30)25(31)17-20)27(36)33(2)11-3-12-34-13-8-28(9-14-34)23-6-5-22(29)16-21(23)18-37-28/h4-7,10,15-17,26H,3,8-9,11-14,18H2,1-2H3.

What are the key properties of 2-(3,4-difluorophenyl)-N-[3-(6-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propyl]-N-methyl-2-(2-methylimidazol-1-yl)acetamide?

2-(3,4-difluorophenyl)-N-[3-(6-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propyl]-N-methyl-2-(2-methylimidazol-1-yl)acetamide has a molecular weight of 512.58 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-difluorophenyl)-N-[3-(6-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propyl]-N-methyl-2-(2-methylimidazol-1-yl)acetamide is sourced from PubChem (CID 11756146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).