3-[1-[methyl-[3-oxo-3-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]propyl]amino]ethyl]-5-(trifluoromethyl)-1H-pyridazin-6-one

C24H32F6N6O2 — CID 171493109

About 3-[1-[methyl-[3-oxo-3-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]propyl]amino]ethyl]-5-(trifluoromethyl)-1H-pyridazin-6-one

3-[1-[methyl-[3-oxo-3-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]propyl]amino]ethyl]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 171493109) has the molecular formula C24H32F6N6O2 and a molecular weight of 550.55 g/mol. Its IUPAC name is 3-[1-[methyl-[3-oxo-3-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]propyl]amino]ethyl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 3-[1-[methyl-[3-oxo-3-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]propyl]amino]ethyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
• PubChem CID: 171493109
• Molecular Formula: C24H32F6N6O2
• Molecular Weight: 550.55 g/mol
• Exact Mass: 550.25
• IUPAC Name: 3-[1-[methyl-[3-oxo-3-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]propyl]amino]ethyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
• SMILES: C/C=C(\C=N/C(=C/CC)N1CCN(C(=O)CCN(C)C(C)c2cc(C(F)(F)F)c(=O)[nH]n2)CC1)C(F)(F)F
• InChI: InChI=1S/C24H32F6N6O2/c1-5-7-20(31-15-17(6-2)23(25,26)27)35-10-12-36(13-11-35)21(37)8-9-34(4)16(3)19-14-18(24(28,29)30)22(38)33-32-19/h6-7,14-16H,5,8-13H2,1-4H3,(H,33,38)/b17-6+,20-7-,31-15-
• InChIKey: WKYKJKCOXSAOQI-BPGJFRCVSA-N
• XLogP: 4.15
• TPSA: 84.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.55
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[methyl-[3-oxo-3-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]propyl]amino]ethyl]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The IUPAC name of 3-[1-[methyl-[3-oxo-3-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]propyl]amino]ethyl]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 171493109) is 3-[1-[methyl-[3-oxo-3-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]propyl]amino]ethyl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

What is the SMILES notation for 3-[1-[methyl-[3-oxo-3-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]propyl]amino]ethyl]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The canonical SMILES for 3-[1-[methyl-[3-oxo-3-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]propyl]amino]ethyl]-5-(trifluoromethyl)-1H-pyridazin-6-one is C/C=C(\C=N/C(=C/CC)N1CCN(C(=O)CCN(C)C(C)c2cc(C(F)(F)F)c(=O)[nH]n2)CC1)C(F)(F)F.

What is the InChIKey of 3-[1-[methyl-[3-oxo-3-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]propyl]amino]ethyl]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The InChIKey is WKYKJKCOXSAOQI-BPGJFRCVSA-N. The full InChI is InChI=1S/C24H32F6N6O2/c1-5-7-20(31-15-17(6-2)23(25,26)27)35-10-12-36(13-11-35)21(37)8-9-34(4)16(3)19-14-18(24(28,29)30)22(38)33-32-19/h6-7,14-16H,5,8-13H2,1-4H3,(H,33,38)/b17-6+,20-7-,31-15-.

What are the key properties of 3-[1-[methyl-[3-oxo-3-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]propyl]amino]ethyl]-5-(trifluoromethyl)-1H-pyridazin-6-one?

3-[1-[methyl-[3-oxo-3-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]propyl]amino]ethyl]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 550.55 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[methyl-[3-oxo-3-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]propyl]amino]ethyl]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 171493109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).