1-[2-[1-[2-(4-fluorophenyl)ethyl]-5-[[4-(3-phenoxypropyl)piperazin-1-yl]methyl]imidazol-2-yl]-4-pyridinyl]-2-hydroxyethanone

C32H36FN5O3 — CID 140966020

About 1-[2-[1-[2-(4-fluorophenyl)ethyl]-5-[[4-(3-phenoxypropyl)piperazin-1-yl]methyl]imidazol-2-yl]-4-pyridinyl]-2-hydroxyethanone

1-[2-[1-[2-(4-fluorophenyl)ethyl]-5-[[4-(3-phenoxypropyl)piperazin-1-yl]methyl]imidazol-2-yl]-4-pyridinyl]-2-hydroxyethanone (PubChem CID 140966020) has the molecular formula C32H36FN5O3 and a molecular weight of 557.67 g/mol. Its IUPAC name is 1-[2-[1-[2-(4-fluorophenyl)ethyl]-5-[[4-(3-phenoxypropyl)piperazin-1-yl]methyl]imidazol-2-yl]-4-pyridinyl]-2-hydroxyethanone.

Molecular Properties

• Compound Name: 1-[2-[1-[2-(4-fluorophenyl)ethyl]-5-[[4-(3-phenoxypropyl)piperazin-1-yl]methyl]imidazol-2-yl]-4-pyridinyl]-2-hydroxyethanone
• PubChem CID: 140966020
• Molecular Formula: C32H36FN5O3
• Molecular Weight: 557.67 g/mol
• Exact Mass: 557.28
• IUPAC Name: 1-[2-[1-[2-(4-fluorophenyl)ethyl]-5-[[4-(3-phenoxypropyl)piperazin-1-yl]methyl]imidazol-2-yl]-4-pyridinyl]-2-hydroxyethanone
• SMILES: O=C(CO)c1ccnc(-c2ncc(CN3CCN(CCCOc4ccccc4)CC3)n2CCc2ccc(F)cc2)c1
• InChI: InChI=1S/C32H36FN5O3/c33-27-9-7-25(8-10-27)12-15-38-28(22-35-32(38)30-21-26(11-13-34-30)31(40)24-39)23-37-18-16-36(17-19-37)14-4-20-41-29-5-2-1-3-6-29/h1-3,5-11,13,21-22,39H,4,12,14-20,23-24H2
• InChIKey: BGMZWOUPGZCDEZ-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 83.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.67
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-[2-(4-fluorophenyl)ethyl]-5-[[4-(3-phenoxypropyl)piperazin-1-yl]methyl]imidazol-2-yl]-4-pyridinyl]-2-hydroxyethanone?

The IUPAC name of 1-[2-[1-[2-(4-fluorophenyl)ethyl]-5-[[4-(3-phenoxypropyl)piperazin-1-yl]methyl]imidazol-2-yl]-4-pyridinyl]-2-hydroxyethanone (CID 140966020) is 1-[2-[1-[2-(4-fluorophenyl)ethyl]-5-[[4-(3-phenoxypropyl)piperazin-1-yl]methyl]imidazol-2-yl]-4-pyridinyl]-2-hydroxyethanone.

What is the SMILES notation for 1-[2-[1-[2-(4-fluorophenyl)ethyl]-5-[[4-(3-phenoxypropyl)piperazin-1-yl]methyl]imidazol-2-yl]-4-pyridinyl]-2-hydroxyethanone?

The canonical SMILES for 1-[2-[1-[2-(4-fluorophenyl)ethyl]-5-[[4-(3-phenoxypropyl)piperazin-1-yl]methyl]imidazol-2-yl]-4-pyridinyl]-2-hydroxyethanone is O=C(CO)c1ccnc(-c2ncc(CN3CCN(CCCOc4ccccc4)CC3)n2CCc2ccc(F)cc2)c1.

What is the InChIKey of 1-[2-[1-[2-(4-fluorophenyl)ethyl]-5-[[4-(3-phenoxypropyl)piperazin-1-yl]methyl]imidazol-2-yl]-4-pyridinyl]-2-hydroxyethanone?

The InChIKey is BGMZWOUPGZCDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FN5O3/c33-27-9-7-25(8-10-27)12-15-38-28(22-35-32(38)30-21-26(11-13-34-30)31(40)24-39)23-37-18-16-36(17-19-37)14-4-20-41-29-5-2-1-3-6-29/h1-3,5-11,13,21-22,39H,4,12,14-20,23-24H2.

What are the key properties of 1-[2-[1-[2-(4-fluorophenyl)ethyl]-5-[[4-(3-phenoxypropyl)piperazin-1-yl]methyl]imidazol-2-yl]-4-pyridinyl]-2-hydroxyethanone?

1-[2-[1-[2-(4-fluorophenyl)ethyl]-5-[[4-(3-phenoxypropyl)piperazin-1-yl]methyl]imidazol-2-yl]-4-pyridinyl]-2-hydroxyethanone has a molecular weight of 557.67 g/mol, XLogP of 4.09, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[1-[2-(4-fluorophenyl)ethyl]-5-[[4-(3-phenoxypropyl)piperazin-1-yl]methyl]imidazol-2-yl]-4-pyridinyl]-2-hydroxyethanone is sourced from PubChem (CID 140966020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).