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

C24H33F6N5O3 — CID 171493079

IUPACethane;3-[[3-oxo-3-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]propoxy]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESC/C=C(\C=N/C(=C/CC)N1CCN(C(=O)CCOCc2cc(C(F)(F)F)c(=O)[nH]n2)CC1)C(F)(F)F.CC
InChIInChI=1S/C22H27F6N5O3.C2H6/c1-3-5-18(29-13-15(4-2)21(23,24)25)32-7-9-33(10-8-32)19(34)6-11-36-14-16-12-17(22(26,27)28)20(35)31-30-16;1-2/h4-5,12-13H,3,6-11,14H2,1-2H3,(H,31,35);1-2H3/b15-4+,18-5-,29-13-;
InChIKeyBUWFWGNPIKFWRV-YUXMECHFSA-N
MW553.55 g/mol
LogP4.70
Rot. Bonds9

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

ethane;3-[[3-oxo-3-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]propoxy]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 171493079) has the molecular formula C24H33F6N5O3 and a molecular weight of 553.55 g/mol. Its IUPAC name is ethane;3-[[3-oxo-3-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]propoxy]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Nameethane;3-[[3-oxo-3-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]propoxy]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID171493079
Molecular FormulaC24H33F6N5O3
Molecular Weight553.55 g/mol
Exact Mass553.25
IUPAC Nameethane;3-[[3-oxo-3-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]propoxy]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESC/C=C(\C=N/C(=C/CC)N1CCN(C(=O)CCOCc2cc(C(F)(F)F)c(=O)[nH]n2)CC1)C(F)(F)F.CC
InChIInChI=1S/C22H27F6N5O3.C2H6/c1-3-5-18(29-13-15(4-2)21(23,24)25)32-7-9-33(10-8-32)19(34)6-11-36-14-16-12-17(22(26,27)28)20(35)31-30-16;1-2/h4-5,12-13H,3,6-11,14H2,1-2H3,(H,31,35);1-2H3/b15-4+,18-5-,29-13-;
InChIKeyBUWFWGNPIKFWRV-YUXMECHFSA-N
XLogP4.70
TPSA90.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.55
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethane;3-[[3-oxo-3-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]propoxy]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one with MolForge

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Related Compounds

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
3-[1-[3-cyclopropylidene-3-[4-[2-methyl-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]propoxy]ethyl]-4-methyl-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 171492874
3-[2-[methyl-[2-oxo-2-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]ethyl]amino]ethyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 171492923
4-ethyl-3-[[3-oxo-3-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]propoxy]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 171492990
3-[[4-oxo-4-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]butan-2-yl]oxymethyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 171493047
3-[[3-oxo-3-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]propoxy]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 171493080
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
4-methyl-3-[[3-oxo-3-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]propoxy]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 171493166
3-[1-[3-[4-[2-methyl-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]-3-oxopropoxy]propyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 171493208
N-methyl-N-[2-oxo-2-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]ethyl]-2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]acetamide
CID 171493316
3-[1-[3-[4-[2-methyl-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 171493342
3-[2-[2-oxo-2-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]ethoxy]ethyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 171493358

Frequently Asked Questions

What is the IUPAC name of ethane;3-[[3-oxo-3-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]propoxy]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of ethane;3-[[3-oxo-3-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]propoxy]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 171493079) is ethane;3-[[3-oxo-3-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]propoxy]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for ethane;3-[[3-oxo-3-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]propoxy]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for ethane;3-[[3-oxo-3-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]propoxy]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one is C/C=C(\C=N/C(=C/CC)N1CCN(C(=O)CCOCc2cc(C(F)(F)F)c(=O)[nH]n2)CC1)C(F)(F)F.CC.
What is the InChIKey of ethane;3-[[3-oxo-3-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]propoxy]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is BUWFWGNPIKFWRV-YUXMECHFSA-N. The full InChI is InChI=1S/C22H27F6N5O3.C2H6/c1-3-5-18(29-13-15(4-2)21(23,24)25)32-7-9-33(10-8-32)19(34)6-11-36-14-16-12-17(22(26,27)28)20(35)31-30-16;1-2/h4-5,12-13H,3,6-11,14H2,1-2H3,(H,31,35);1-2H3/b15-4+,18-5-,29-13-;.
What are the key properties of ethane;3-[[3-oxo-3-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]propoxy]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
ethane;3-[[3-oxo-3-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]propoxy]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 553.55 g/mol, XLogP of 4.70, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[[3-oxo-3-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]propoxy]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 171493079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).