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

C23H29F6N5O3 — CID 171493047

IUPAC3-[[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
SMILESC/C=C(\C=N/C(=C/CC)N1CCN(C(=O)CC(C)OCc2cc(C(F)(F)F)c(=O)[nH]n2)CC1)C(F)(F)F
InChIInChI=1S/C23H29F6N5O3/c1-4-6-19(30-13-16(5-2)22(24,25)26)33-7-9-34(10-8-33)20(35)11-15(3)37-14-17-12-18(23(27,28)29)21(36)32-31-17/h5-6,12-13,15H,4,7-11,14H2,1-3H3,(H,32,36)/b16-5+,19-6-,30-13-
InChIKeyBRHYIHYBIPLPGJ-NJTQGREQSA-N
MW537.51 g/mol
LogP4.06
Rot. Bonds9

About 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

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 (PubChem CID 171493047) has the molecular formula C23H29F6N5O3 and a molecular weight of 537.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[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
PubChem CID171493047
Molecular FormulaC23H29F6N5O3
Molecular Weight537.51 g/mol
Exact Mass537.22
IUPAC Name3-[[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
SMILESC/C=C(\C=N/C(=C/CC)N1CCN(C(=O)CC(C)OCc2cc(C(F)(F)F)c(=O)[nH]n2)CC1)C(F)(F)F
InChIInChI=1S/C23H29F6N5O3/c1-4-6-19(30-13-16(5-2)22(24,25)26)33-7-9-34(10-8-33)20(35)11-15(3)37-14-17-12-18(23(27,28)29)21(36)32-31-17/h5-6,12-13,15H,4,7-11,14H2,1-3H3,(H,32,36)/b16-5+,19-6-,30-13-
InChIKeyBRHYIHYBIPLPGJ-NJTQGREQSA-N
XLogP4.06
TPSA90.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.51
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=C(\C=N/C(=C/CC)N1CCN(C(=O)CC(C)OCc2cc(C(F)(F)F)c(=O)[nH]n2)CC1)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is BRHYIHYBIPLPGJ-NJTQGREQSA-N. The full InChI is InChI=1S/C23H29F6N5O3/c1-4-6-19(30-13-16(5-2)22(24,25)26)33-7-9-34(10-8-33)20(35)11-15(3)37-14-17-12-18(23(27,28)29)21(36)32-31-17/h5-6,12-13,15H,4,7-11,14H2,1-3H3,(H,32,36)/b16-5+,19-6-,30-13-.
What are the key properties of 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?
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 has a molecular weight of 537.51 g/mol, XLogP of 4.06, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171493047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).