[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

C26H34F6N6O2 — CID 171493509

IUPAC[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
SMILESC=C1NN=C(CN2CCOC(C(=O)N3CCN(C(=C\CC)/N=C\C(=C/C)C(F)(F)F)CC3)C2)C(C)=C1C(F)(F)F
InChIInChI=1S/C26H34F6N6O2/c1-5-7-22(33-14-19(6-2)25(27,28)29)37-8-10-38(11-9-37)24(39)21-16-36(12-13-40-21)15-20-17(3)23(26(30,31)32)18(4)34-35-20/h6-7,14,21,34H,4-5,8-13,15-16H2,1-3H3/b19-6+,22-7-,33-14-
InChIKeyVEASBQYRKKPAHB-LOVBNVGKSA-N
MW576.59 g/mol
LogP4.01
Rot. Bonds7

About [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

[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 (PubChem CID 171493509) has the molecular formula C26H34F6N6O2 and a molecular weight of 576.59 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID171493509
Molecular FormulaC26H34F6N6O2
Molecular Weight576.59 g/mol
Exact Mass576.26
IUPAC Name[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
SMILESC=C1NN=C(CN2CCOC(C(=O)N3CCN(C(=C\CC)/N=C\C(=C/C)C(F)(F)F)CC3)C2)C(C)=C1C(F)(F)F
InChIInChI=1S/C26H34F6N6O2/c1-5-7-22(33-14-19(6-2)25(27,28)29)37-8-10-38(11-9-37)24(39)21-16-36(12-13-40-21)15-20-17(3)23(26(30,31)32)18(4)34-35-20/h6-7,14,21,34H,4-5,8-13,15-16H2,1-3H3/b19-6+,22-7-,33-14-
InChIKeyVEASBQYRKKPAHB-LOVBNVGKSA-N
XLogP4.01
TPSA72.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.59
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=C1NN=C(CN2CCOC(C(=O)N3CCN(C(=C\CC)/N=C\C(=C/C)C(F)(F)F)CC3)C2)C(C)=C1C(F)(F)F.
What is the InChIKey of [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?
The InChIKey is VEASBQYRKKPAHB-LOVBNVGKSA-N. The full InChI is InChI=1S/C26H34F6N6O2/c1-5-7-22(33-14-19(6-2)25(27,28)29)37-8-10-38(11-9-37)24(39)21-16-36(12-13-40-21)15-20-17(3)23(26(30,31)32)18(4)34-35-20/h6-7,14,21,34H,4-5,8-13,15-16H2,1-3H3/b19-6+,22-7-,33-14-.
What are the key properties of [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?
[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 has a molecular weight of 576.59 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 171493509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).