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

C29H35F3N4O3 — CID 45273335

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

2-(3,4-difluorophenyl)-N-ethyl-N-[3-(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propyl]-2-(2-oxopiperazin-1-yl)acetamide (PubChem CID 45273335) has the molecular formula C29H35F3N4O3 and a molecular weight of 544.62 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-N-ethyl-N-[3-(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propyl]-2-(2-oxopiperazin-1-yl)acetamide.

Molecular Properties

• Compound Name: 2-(3,4-difluorophenyl)-N-ethyl-N-[3-(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propyl]-2-(2-oxopiperazin-1-yl)acetamide
• PubChem CID: 45273335
• Molecular Formula: C29H35F3N4O3
• Molecular Weight: 544.62 g/mol
• Exact Mass: 544.27
• IUPAC Name: 2-(3,4-difluorophenyl)-N-ethyl-N-[3-(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propyl]-2-(2-oxopiperazin-1-yl)acetamide
• SMILES: CCN(CCCN1CCC2(CC1)OCc1ccc(F)cc12)C(=O)C(c1ccc(F)c(F)c1)N1CCNCC1=O
• InChI: InChI=1S/C29H35F3N4O3/c1-2-35(28(38)27(36-15-10-33-18-26(36)37)20-5-7-24(31)25(32)16-20)12-3-11-34-13-8-29(9-14-34)23-17-22(30)6-4-21(23)19-39-29/h4-7,16-17,27,33H,2-3,8-15,18-19H2,1H3
• InChIKey: JGOSZIHAFPICES-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 65.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.62
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-(3,4-difluorophenyl)-N-ethyl-N-[3-(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propyl]-2-(2-oxopiperazin-1-yl)acetamide (CID 45273335) is 2-(3,4-difluorophenyl)-N-ethyl-N-[3-(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propyl]-2-(2-oxopiperazin-1-yl)acetamide.

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

The canonical SMILES for 2-(3,4-difluorophenyl)-N-ethyl-N-[3-(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propyl]-2-(2-oxopiperazin-1-yl)acetamide is CCN(CCCN1CCC2(CC1)OCc1ccc(F)cc12)C(=O)C(c1ccc(F)c(F)c1)N1CCNCC1=O.

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

The InChIKey is JGOSZIHAFPICES-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N4O3/c1-2-35(28(38)27(36-15-10-33-18-26(36)37)20-5-7-24(31)25(32)16-20)12-3-11-34-13-8-29(9-14-34)23-17-22(30)6-4-21(23)19-39-29/h4-7,16-17,27,33H,2-3,8-15,18-19H2,1H3.

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

2-(3,4-difluorophenyl)-N-ethyl-N-[3-(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propyl]-2-(2-oxopiperazin-1-yl)acetamide has a molecular weight of 544.62 g/mol, XLogP of 3.34, 8 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-ethyl-N-[3-(5-fluorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)propyl]-2-(2-oxopiperazin-1-yl)acetamide is sourced from PubChem (CID 45273335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).