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

C25H34F6N6O2 — CID 171493027

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

4-ethyl-3-[[[4-oxo-4-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]butan-2-yl]amino]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 171493027) has the molecular formula C25H34F6N6O2 and a molecular weight of 564.58 g/mol. Its IUPAC name is 4-ethyl-3-[[[4-oxo-4-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]butan-2-yl]amino]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 4-ethyl-3-[[[4-oxo-4-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]butan-2-yl]amino]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
• PubChem CID: 171493027
• Molecular Formula: C25H34F6N6O2
• Molecular Weight: 564.58 g/mol
• Exact Mass: 564.26
• IUPAC Name: 4-ethyl-3-[[[4-oxo-4-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]butan-2-yl]amino]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
• SMILES: C/C=C(\C=N/C(=C/CC)N1CCN(C(=O)CC(C)NCc2n[nH]c(=O)c(C(F)(F)F)c2CC)CC1)C(F)(F)F
• InChI: InChI=1S/C25H34F6N6O2/c1-5-8-20(33-14-17(6-2)24(26,27)28)36-9-11-37(12-10-36)21(38)13-16(4)32-15-19-18(7-3)22(25(29,30)31)23(39)35-34-19/h6,8,14,16,32H,5,7,9-13,15H2,1-4H3,(H,35,39)/b17-6+,20-8-,33-14-
• InChIKey: CMEZFHYDNLXMHK-YOJVIWBTSA-N
• XLogP: 4.19
• TPSA: 93.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.58
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
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 4-ethyl-3-[[[4-oxo-4-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]butan-2-yl]amino]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The IUPAC name of 4-ethyl-3-[[[4-oxo-4-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]butan-2-yl]amino]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 171493027) is 4-ethyl-3-[[[4-oxo-4-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]butan-2-yl]amino]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

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

The canonical SMILES for 4-ethyl-3-[[[4-oxo-4-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]butan-2-yl]amino]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one is C/C=C(\C=N/C(=C/CC)N1CCN(C(=O)CC(C)NCc2n[nH]c(=O)c(C(F)(F)F)c2CC)CC1)C(F)(F)F.

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

The InChIKey is CMEZFHYDNLXMHK-YOJVIWBTSA-N. The full InChI is InChI=1S/C25H34F6N6O2/c1-5-8-20(33-14-17(6-2)24(26,27)28)36-9-11-37(12-10-36)21(38)13-16(4)32-15-19-18(7-3)22(25(29,30)31)23(39)35-34-19/h6,8,14,16,32H,5,7,9-13,15H2,1-4H3,(H,35,39)/b17-6+,20-8-,33-14-.

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

4-ethyl-3-[[[4-oxo-4-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]butan-2-yl]amino]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 564.58 g/mol, XLogP of 4.19, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethyl-3-[[[4-oxo-4-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]butan-2-yl]amino]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 171493027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).