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

C24H31F6N5O3 — CID 171493543

IUPAC3-[1-[3-oxo-3-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]propoxy]propyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESC/C=C(\C=N/C(=C/CC)N1CCN(C(=O)CCOC(CC)c2cc(C(F)(F)F)c(=O)[nH]n2)CC1)C(F)(F)F
InChIInChI=1S/C24H31F6N5O3/c1-4-7-20(31-15-16(5-2)23(25,26)27)34-9-11-35(12-10-34)21(36)8-13-38-19(6-3)18-14-17(24(28,29)30)22(37)33-32-18/h5,7,14-15,19H,4,6,8-13H2,1-3H3,(H,33,37)/b16-5+,20-7-,31-15-
InChIKeyVZRHYGNRXHZQGQ-CNKXIABLSA-N
MW551.53 g/mol
LogP4.62
Rot. Bonds10

About 3-[1-[3-oxo-3-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]propoxy]propyl]-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]propyl]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 171493543) has the molecular formula C24H31F6N5O3 and a molecular weight of 551.53 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]propyl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[1-[3-oxo-3-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]propoxy]propyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID171493543
Molecular FormulaC24H31F6N5O3
Molecular Weight551.53 g/mol
Exact Mass551.23
IUPAC Name3-[1-[3-oxo-3-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]propoxy]propyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESC/C=C(\C=N/C(=C/CC)N1CCN(C(=O)CCOC(CC)c2cc(C(F)(F)F)c(=O)[nH]n2)CC1)C(F)(F)F
InChIInChI=1S/C24H31F6N5O3/c1-4-7-20(31-15-16(5-2)23(25,26)27)34-9-11-35(12-10-34)21(36)8-13-38-19(6-3)18-14-17(24(28,29)30)22(37)33-32-18/h5,7,14-15,19H,4,6,8-13H2,1-3H3,(H,33,37)/b16-5+,20-7-,31-15-
InChIKeyVZRHYGNRXHZQGQ-CNKXIABLSA-N
XLogP4.62
TPSA90.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.53
LogP ≤ 54.62
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-[1-[3-oxo-3-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]propoxy]propyl]-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]propyl]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 171493543) is 3-[1-[3-oxo-3-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]propoxy]propyl]-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]propyl]-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]propyl]-5-(trifluoromethyl)-1H-pyridazin-6-one is C/C=C(\C=N/C(=C/CC)N1CCN(C(=O)CCOC(CC)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]propyl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is VZRHYGNRXHZQGQ-CNKXIABLSA-N. The full InChI is InChI=1S/C24H31F6N5O3/c1-4-7-20(31-15-16(5-2)23(25,26)27)34-9-11-35(12-10-34)21(36)8-13-38-19(6-3)18-14-17(24(28,29)30)22(37)33-32-18/h5,7,14-15,19H,4,6,8-13H2,1-3H3,(H,33,37)/b16-5+,20-7-,31-15-.
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]propyl]-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]propyl]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 551.53 g/mol, XLogP of 4.62, 10 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]propyl]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 171493543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).