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

C23H29F6N5O3 — CID 171492660

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

3-[1-[3-oxo-3-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]propoxy]ethyl]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 171492660) has the molecular formula C23H29F6N5O3 and a molecular weight of 537.51 g/mol. Its IUPAC name is 3-[1-[3-oxo-3-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]propoxy]ethyl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 3-[1-[3-oxo-3-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]propoxy]ethyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
• PubChem CID: 171492660
• Molecular Formula: C23H29F6N5O3
• Molecular Weight: 537.51 g/mol
• Exact Mass: 537.22
• IUPAC Name: 3-[1-[3-oxo-3-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]propoxy]ethyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
• SMILES: C/C=C(\C=N/C(=C/CC)N1CCN(C(=O)CCOC(C)c2cc(C(F)(F)F)c(=O)[nH]n2)CC1)C(F)(F)F
• InChI: InChI=1S/C23H29F6N5O3/c1-4-6-19(30-14-16(5-2)22(24,25)26)33-8-10-34(11-9-33)20(35)7-12-37-15(3)18-13-17(23(27,28)29)21(36)32-31-18/h5-6,13-15H,4,7-12H2,1-3H3,(H,32,36)/b16-5+,19-6-,30-14-
• InChIKey: FPXVKLSGGPBEAN-NUMMNPJUSA-N
• XLogP: 4.23
• TPSA: 90.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.51
LogP ≤ 5	4.23
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-[3-oxo-3-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]propoxy]ethyl]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The IUPAC name of 3-[1-[3-oxo-3-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]propoxy]ethyl]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 171492660) is 3-[1-[3-oxo-3-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]propoxy]ethyl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

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

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

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

The InChIKey is FPXVKLSGGPBEAN-NUMMNPJUSA-N. The full InChI is InChI=1S/C23H29F6N5O3/c1-4-6-19(30-14-16(5-2)22(24,25)26)33-8-10-34(11-9-33)20(35)7-12-37-15(3)18-13-17(23(27,28)29)21(36)32-31-18/h5-6,13-15H,4,7-12H2,1-3H3,(H,32,36)/b16-5+,19-6-,30-14-.

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

3-[1-[3-oxo-3-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]propoxy]ethyl]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 537.51 g/mol, XLogP of 4.23, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[3-oxo-3-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]propoxy]ethyl]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 171492660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).