4-methyl-5-(trifluoromethyl)-3-[[2-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazine-1-carbonyl]morpholin-4-yl]methyl]-1H-pyridazin-6-one

C25H32F6N6O3 — CID 171493496

IUPAC4-methyl-5-(trifluoromethyl)-3-[[2-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazine-1-carbonyl]morpholin-4-yl]methyl]-1H-pyridazin-6-one
SMILESC/C=C(\C=N/C(=C/CC)N1CCN(C(=O)C2CN(Cc3n[nH]c(=O)c(C(F)(F)F)c3C)CCO2)CC1)C(F)(F)F
InChIInChI=1S/C25H32F6N6O3/c1-4-6-20(32-13-17(5-2)24(26,27)28)36-7-9-37(10-8-36)23(39)19-15-35(11-12-40-19)14-18-16(3)21(25(29,30)31)22(38)34-33-18/h5-6,13,19H,4,7-12,14-15H2,1-3H3,(H,34,38)/b17-5+,20-6-,32-13-
InChIKeyQDBKNHIVMOHJLI-PWQOEDPNSA-N
MW578.56 g/mol
LogP3.27
Rot. Bonds7

About 4-methyl-5-(trifluoromethyl)-3-[[2-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazine-1-carbonyl]morpholin-4-yl]methyl]-1H-pyridazin-6-one

4-methyl-5-(trifluoromethyl)-3-[[2-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazine-1-carbonyl]morpholin-4-yl]methyl]-1H-pyridazin-6-one (PubChem CID 171493496) has the molecular formula C25H32F6N6O3 and a molecular weight of 578.56 g/mol. Its IUPAC name is 4-methyl-5-(trifluoromethyl)-3-[[2-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazine-1-carbonyl]morpholin-4-yl]methyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-methyl-5-(trifluoromethyl)-3-[[2-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazine-1-carbonyl]morpholin-4-yl]methyl]-1H-pyridazin-6-one
PubChem CID171493496
Molecular FormulaC25H32F6N6O3
Molecular Weight578.56 g/mol
Exact Mass578.24
IUPAC Name4-methyl-5-(trifluoromethyl)-3-[[2-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazine-1-carbonyl]morpholin-4-yl]methyl]-1H-pyridazin-6-one
SMILESC/C=C(\C=N/C(=C/CC)N1CCN(C(=O)C2CN(Cc3n[nH]c(=O)c(C(F)(F)F)c3C)CCO2)CC1)C(F)(F)F
InChIInChI=1S/C25H32F6N6O3/c1-4-6-20(32-13-17(5-2)24(26,27)28)36-7-9-37(10-8-36)23(39)19-15-35(11-12-40-19)14-18-16(3)21(25(29,30)31)22(38)34-33-18/h5-6,13,19H,4,7-12,14-15H2,1-3H3,(H,34,38)/b17-5+,20-6-,32-13-
InChIKeyQDBKNHIVMOHJLI-PWQOEDPNSA-N
XLogP3.27
TPSA94.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.56
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-methyl-5-(trifluoromethyl)-3-[[2-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazine-1-carbonyl]morpholin-4-yl]methyl]-1H-pyridazin-6-one with MolForge

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Related Compounds

4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylmorpholine-2-carboxamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine
CID 171492847
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
[4-[[4-methyl-6-methylidene-5-(trifluoromethyl)-1H-pyridazin-3-yl]methyl]morpholin-2-yl]-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]methanone
CID 171493509

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-(trifluoromethyl)-3-[[2-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazine-1-carbonyl]morpholin-4-yl]methyl]-1H-pyridazin-6-one?
The IUPAC name of 4-methyl-5-(trifluoromethyl)-3-[[2-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazine-1-carbonyl]morpholin-4-yl]methyl]-1H-pyridazin-6-one (CID 171493496) is 4-methyl-5-(trifluoromethyl)-3-[[2-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazine-1-carbonyl]morpholin-4-yl]methyl]-1H-pyridazin-6-one.
What is the SMILES notation for 4-methyl-5-(trifluoromethyl)-3-[[2-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazine-1-carbonyl]morpholin-4-yl]methyl]-1H-pyridazin-6-one?
The canonical SMILES for 4-methyl-5-(trifluoromethyl)-3-[[2-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazine-1-carbonyl]morpholin-4-yl]methyl]-1H-pyridazin-6-one is C/C=C(\C=N/C(=C/CC)N1CCN(C(=O)C2CN(Cc3n[nH]c(=O)c(C(F)(F)F)c3C)CCO2)CC1)C(F)(F)F.
What is the InChIKey of 4-methyl-5-(trifluoromethyl)-3-[[2-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazine-1-carbonyl]morpholin-4-yl]methyl]-1H-pyridazin-6-one?
The InChIKey is QDBKNHIVMOHJLI-PWQOEDPNSA-N. The full InChI is InChI=1S/C25H32F6N6O3/c1-4-6-20(32-13-17(5-2)24(26,27)28)36-7-9-37(10-8-36)23(39)19-15-35(11-12-40-19)14-18-16(3)21(25(29,30)31)22(38)34-33-18/h5-6,13,19H,4,7-12,14-15H2,1-3H3,(H,34,38)/b17-5+,20-6-,32-13-.
What are the key properties of 4-methyl-5-(trifluoromethyl)-3-[[2-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazine-1-carbonyl]morpholin-4-yl]methyl]-1H-pyridazin-6-one?
4-methyl-5-(trifluoromethyl)-3-[[2-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazine-1-carbonyl]morpholin-4-yl]methyl]-1H-pyridazin-6-one has a molecular weight of 578.56 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(trifluoromethyl)-3-[[2-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazine-1-carbonyl]morpholin-4-yl]methyl]-1H-pyridazin-6-one is sourced from PubChem (CID 171493496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).