3-methyl-N-[(E)-2-methyl-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]-N-propylpentan-1-amine;3-[1-[methyl(3-oxobutyl)amino]propyl]-5-(trifluoromethyl)-1H-pyridazin-6-one

C32H51F6N5O2 — CID 171493287

IUPAC3-methyl-N-[(E)-2-methyl-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]-N-propylpentan-1-amine;3-[1-[methyl(3-oxobutyl)amino]propyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESC/C=C(\C=N/C(=C(\C)CC)N(CCC)CCC(C)CC)C(F)(F)F.CCC(c1cc(C(F)(F)F)c(=O)[nH]n1)N(C)CCC(C)=O
InChIInChI=1S/C19H33F3N2.C13H18F3N3O2/c1-7-12-24(13-11-15(5)8-2)18(16(6)9-3)23-14-17(10-4)19(20,21)22;1-4-11(19(3)6-5-8(2)20)10-7-9(13(14,15)16)12(21)18-17-10/h10,14-15H,7-9,11-13H2,1-6H3;7,11H,4-6H2,1-3H3,(H,18,21)/b17-10+,18-16-,23-14-;
InChIKeyQUPGLZWIUBORBS-IFCJPEBUSA-N
MW651.78 g/mol
LogP8.51
Rot. Bonds16

About 3-methyl-N-[(E)-2-methyl-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]-N-propylpentan-1-amine;3-[1-[methyl(3-oxobutyl)amino]propyl]-5-(trifluoromethyl)-1H-pyridazin-6-one

3-methyl-N-[(E)-2-methyl-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]-N-propylpentan-1-amine;3-[1-[methyl(3-oxobutyl)amino]propyl]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 171493287) has the molecular formula C32H51F6N5O2 and a molecular weight of 651.78 g/mol. Its IUPAC name is 3-methyl-N-[(E)-2-methyl-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]-N-propylpentan-1-amine;3-[1-[methyl(3-oxobutyl)amino]propyl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-methyl-N-[(E)-2-methyl-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]-N-propylpentan-1-amine;3-[1-[methyl(3-oxobutyl)amino]propyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID171493287
Molecular FormulaC32H51F6N5O2
Molecular Weight651.78 g/mol
Exact Mass651.39
IUPAC Name3-methyl-N-[(E)-2-methyl-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]-N-propylpentan-1-amine;3-[1-[methyl(3-oxobutyl)amino]propyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESC/C=C(\C=N/C(=C(\C)CC)N(CCC)CCC(C)CC)C(F)(F)F.CCC(c1cc(C(F)(F)F)c(=O)[nH]n1)N(C)CCC(C)=O
InChIInChI=1S/C19H33F3N2.C13H18F3N3O2/c1-7-12-24(13-11-15(5)8-2)18(16(6)9-3)23-14-17(10-4)19(20,21)22;1-4-11(19(3)6-5-8(2)20)10-7-9(13(14,15)16)12(21)18-17-10/h10,14-15H,7-9,11-13H2,1-6H3;7,11H,4-6H2,1-3H3,(H,18,21)/b17-10+,18-16-,23-14-;
InChIKeyQUPGLZWIUBORBS-IFCJPEBUSA-N
XLogP8.51
TPSA81.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.78
LogP ≤ 58.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-methyl-N-[(E)-2-methyl-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]-N-propylpentan-1-amine;3-[1-[methyl(3-oxobutyl)amino]propyl]-5-(trifluoromethyl)-1H-pyridazin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(E)-2-methyl-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]-N-propylpentan-1-amine;3-[1-[methyl(3-oxobutyl)amino]propyl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 3-methyl-N-[(E)-2-methyl-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]-N-propylpentan-1-amine;3-[1-[methyl(3-oxobutyl)amino]propyl]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 171493287) is 3-methyl-N-[(E)-2-methyl-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]-N-propylpentan-1-amine;3-[1-[methyl(3-oxobutyl)amino]propyl]-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 3-methyl-N-[(E)-2-methyl-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]-N-propylpentan-1-amine;3-[1-[methyl(3-oxobutyl)amino]propyl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 3-methyl-N-[(E)-2-methyl-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]-N-propylpentan-1-amine;3-[1-[methyl(3-oxobutyl)amino]propyl]-5-(trifluoromethyl)-1H-pyridazin-6-one is C/C=C(\C=N/C(=C(\C)CC)N(CCC)CCC(C)CC)C(F)(F)F.CCC(c1cc(C(F)(F)F)c(=O)[nH]n1)N(C)CCC(C)=O.
What is the InChIKey of 3-methyl-N-[(E)-2-methyl-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]-N-propylpentan-1-amine;3-[1-[methyl(3-oxobutyl)amino]propyl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is QUPGLZWIUBORBS-IFCJPEBUSA-N. The full InChI is InChI=1S/C19H33F3N2.C13H18F3N3O2/c1-7-12-24(13-11-15(5)8-2)18(16(6)9-3)23-14-17(10-4)19(20,21)22;1-4-11(19(3)6-5-8(2)20)10-7-9(13(14,15)16)12(21)18-17-10/h10,14-15H,7-9,11-13H2,1-6H3;7,11H,4-6H2,1-3H3,(H,18,21)/b17-10+,18-16-,23-14-;.
What are the key properties of 3-methyl-N-[(E)-2-methyl-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]-N-propylpentan-1-amine;3-[1-[methyl(3-oxobutyl)amino]propyl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
3-methyl-N-[(E)-2-methyl-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]-N-propylpentan-1-amine;3-[1-[methyl(3-oxobutyl)amino]propyl]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 651.78 g/mol, XLogP of 8.51, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(E)-2-methyl-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]-N-propylpentan-1-amine;3-[1-[methyl(3-oxobutyl)amino]propyl]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 171493287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).