N-[(Z)-3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(5-iodofuran-2-yl)-3-oxoprop-1-en-2-yl]benzamide

C24H21FIN3O3 — CID 19057176

About N-[(Z)-3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(5-iodofuran-2-yl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(5-iodofuran-2-yl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19057176) has the molecular formula C24H21FIN3O3 and a molecular weight of 545.35 g/mol. Its IUPAC name is N-[(Z)-3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(5-iodofuran-2-yl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(5-iodofuran-2-yl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19057176
• Molecular Formula: C24H21FIN3O3
• Molecular Weight: 545.35 g/mol
• Exact Mass: 545.06
• IUPAC Name: N-[(Z)-3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(5-iodofuran-2-yl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: O=C(N/C(=C\c1ccc(I)o1)C(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccccc1
• InChI: InChI=1S/C24H21FIN3O3/c25-18-6-8-19(9-7-18)28-12-14-29(15-13-28)24(31)21(16-20-10-11-22(26)32-20)27-23(30)17-4-2-1-3-5-17/h1-11,16H,12-15H2,(H,27,30)/b21-16-
• InChIKey: BYFMPWAGEFCPQG-PGMHBOJBSA-N
• XLogP: 4.14
• TPSA: 65.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.35
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(5-iodofuran-2-yl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(5-iodofuran-2-yl)-3-oxoprop-1-en-2-yl]benzamide (CID 19057176) is N-[(Z)-3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(5-iodofuran-2-yl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(5-iodofuran-2-yl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(5-iodofuran-2-yl)-3-oxoprop-1-en-2-yl]benzamide is O=C(N/C(=C\c1ccc(I)o1)C(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccccc1.

What is the InChIKey of N-[(Z)-3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(5-iodofuran-2-yl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is BYFMPWAGEFCPQG-PGMHBOJBSA-N. The full InChI is InChI=1S/C24H21FIN3O3/c25-18-6-8-19(9-7-18)28-12-14-29(15-13-28)24(31)21(16-20-10-11-22(26)32-20)27-23(30)17-4-2-1-3-5-17/h1-11,16H,12-15H2,(H,27,30)/b21-16-.

What are the key properties of N-[(Z)-3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(5-iodofuran-2-yl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(5-iodofuran-2-yl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 545.35 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(5-iodofuran-2-yl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19057176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).