5-[4-[1-[3-[[4-[(3-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]ethenyl]piperazin-1-yl]pentanal

C36H45FN4O2 — CID 143312006

About 5-[4-[1-[3-[[4-[(3-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]ethenyl]piperazin-1-yl]pentanal

5-[4-[1-[3-[[4-[(3-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]ethenyl]piperazin-1-yl]pentanal (PubChem CID 143312006) has the molecular formula C36H45FN4O2 and a molecular weight of 584.78 g/mol. Its IUPAC name is 5-[4-[1-[3-[[4-[(3-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]ethenyl]piperazin-1-yl]pentanal.

Molecular Properties

• Compound Name: 5-[4-[1-[3-[[4-[(3-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]ethenyl]piperazin-1-yl]pentanal
• PubChem CID: 143312006
• Molecular Formula: C36H45FN4O2
• Molecular Weight: 584.78 g/mol
• Exact Mass: 584.35
• IUPAC Name: 5-[4-[1-[3-[[4-[(3-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]ethenyl]piperazin-1-yl]pentanal
• SMILES: C=C(c1cccc(C(c2cccc(O)c2)N2CCN(Cc3cccc(F)c3)CC2C)c1)N1CCN(CCCCC=O)CC1
• InChI: InChI=1S/C36H45FN4O2/c1-28-26-39(27-30-9-6-13-34(37)23-30)18-21-41(28)36(33-12-8-14-35(43)25-33)32-11-7-10-31(24-32)29(2)40-19-16-38(17-20-40)15-4-3-5-22-42/h6-14,22-25,28,36,43H,2-5,15-21,26-27H2,1H3
• InChIKey: JSKUFKAVNUQWQR-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 50.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.78
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-[3-[[4-[(3-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]ethenyl]piperazin-1-yl]pentanal?

The IUPAC name of 5-[4-[1-[3-[[4-[(3-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]ethenyl]piperazin-1-yl]pentanal (CID 143312006) is 5-[4-[1-[3-[[4-[(3-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]ethenyl]piperazin-1-yl]pentanal.

What is the SMILES notation for 5-[4-[1-[3-[[4-[(3-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]ethenyl]piperazin-1-yl]pentanal?

The canonical SMILES for 5-[4-[1-[3-[[4-[(3-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]ethenyl]piperazin-1-yl]pentanal is C=C(c1cccc(C(c2cccc(O)c2)N2CCN(Cc3cccc(F)c3)CC2C)c1)N1CCN(CCCCC=O)CC1.

What is the InChIKey of 5-[4-[1-[3-[[4-[(3-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]ethenyl]piperazin-1-yl]pentanal?

The InChIKey is JSKUFKAVNUQWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45FN4O2/c1-28-26-39(27-30-9-6-13-34(37)23-30)18-21-41(28)36(33-12-8-14-35(43)25-33)32-11-7-10-31(24-32)29(2)40-19-16-38(17-20-40)15-4-3-5-22-42/h6-14,22-25,28,36,43H,2-5,15-21,26-27H2,1H3.

What are the key properties of 5-[4-[1-[3-[[4-[(3-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]ethenyl]piperazin-1-yl]pentanal?

5-[4-[1-[3-[[4-[(3-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]ethenyl]piperazin-1-yl]pentanal has a molecular weight of 584.78 g/mol, XLogP of 5.78, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[1-[3-[[4-[(3-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]ethenyl]piperazin-1-yl]pentanal is sourced from PubChem (CID 143312006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).