3-[[methyl-[4-[4-[C-methyl-N-[(1E,3E)-2-(trifluoromethyl)hepta-1,3-dienyl]carbonimidoyl]piperazin-1-yl]-4-oxobutan-2-yl]amino]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one

C25H34F6N6O2 — CID 171493388

IUPAC3-[[methyl-[4-[4-[C-methyl-N-[(1E,3E)-2-(trifluoromethyl)hepta-1,3-dienyl]carbonimidoyl]piperazin-1-yl]-4-oxobutan-2-yl]amino]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCCC/C=C/C(=C\N=C(/C)N1CCN(C(=O)CC(C)N(C)Cc2cc(C(F)(F)F)c(=O)[nH]n2)CC1)C(F)(F)F
InChIInChI=1S/C25H34F6N6O2/c1-5-6-7-8-19(24(26,27)28)15-32-18(3)36-9-11-37(12-10-36)22(38)13-17(2)35(4)16-20-14-21(25(29,30)31)23(39)34-33-20/h7-8,14-15,17H,5-6,9-13,16H2,1-4H3,(H,34,39)/b8-7+,19-15+,32-18+
InChIKeyZDFFELAPCLCIDM-KMSLKOCDSA-N
MW564.58 g/mol
LogP4.36
Rot. Bonds9

About 3-[[methyl-[4-[4-[C-methyl-N-[(1E,3E)-2-(trifluoromethyl)hepta-1,3-dienyl]carbonimidoyl]piperazin-1-yl]-4-oxobutan-2-yl]amino]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one

3-[[methyl-[4-[4-[C-methyl-N-[(1E,3E)-2-(trifluoromethyl)hepta-1,3-dienyl]carbonimidoyl]piperazin-1-yl]-4-oxobutan-2-yl]amino]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 171493388) has the molecular formula C25H34F6N6O2 and a molecular weight of 564.58 g/mol. Its IUPAC name is 3-[[methyl-[4-[4-[C-methyl-N-[(1E,3E)-2-(trifluoromethyl)hepta-1,3-dienyl]carbonimidoyl]piperazin-1-yl]-4-oxobutan-2-yl]amino]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[[methyl-[4-[4-[C-methyl-N-[(1E,3E)-2-(trifluoromethyl)hepta-1,3-dienyl]carbonimidoyl]piperazin-1-yl]-4-oxobutan-2-yl]amino]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID171493388
Molecular FormulaC25H34F6N6O2
Molecular Weight564.58 g/mol
Exact Mass564.26
IUPAC Name3-[[methyl-[4-[4-[C-methyl-N-[(1E,3E)-2-(trifluoromethyl)hepta-1,3-dienyl]carbonimidoyl]piperazin-1-yl]-4-oxobutan-2-yl]amino]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCCC/C=C/C(=C\N=C(/C)N1CCN(C(=O)CC(C)N(C)Cc2cc(C(F)(F)F)c(=O)[nH]n2)CC1)C(F)(F)F
InChIInChI=1S/C25H34F6N6O2/c1-5-6-7-8-19(24(26,27)28)15-32-18(3)36-9-11-37(12-10-36)22(38)13-17(2)35(4)16-20-14-21(25(29,30)31)23(39)34-33-20/h7-8,14-15,17H,5-6,9-13,16H2,1-4H3,(H,34,39)/b8-7+,19-15+,32-18+
InChIKeyZDFFELAPCLCIDM-KMSLKOCDSA-N
XLogP4.36
TPSA84.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.58
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[methyl-[4-[4-[C-methyl-N-[(1E,3E)-2-(trifluoromethyl)hepta-1,3-dienyl]carbonimidoyl]piperazin-1-yl]-4-oxobutan-2-yl]amino]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 3-[[methyl-[4-[4-[C-methyl-N-[(1E,3E)-2-(trifluoromethyl)hepta-1,3-dienyl]carbonimidoyl]piperazin-1-yl]-4-oxobutan-2-yl]amino]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 171493388) is 3-[[methyl-[4-[4-[C-methyl-N-[(1E,3E)-2-(trifluoromethyl)hepta-1,3-dienyl]carbonimidoyl]piperazin-1-yl]-4-oxobutan-2-yl]amino]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 3-[[methyl-[4-[4-[C-methyl-N-[(1E,3E)-2-(trifluoromethyl)hepta-1,3-dienyl]carbonimidoyl]piperazin-1-yl]-4-oxobutan-2-yl]amino]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 3-[[methyl-[4-[4-[C-methyl-N-[(1E,3E)-2-(trifluoromethyl)hepta-1,3-dienyl]carbonimidoyl]piperazin-1-yl]-4-oxobutan-2-yl]amino]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one is CCC/C=C/C(=C\N=C(/C)N1CCN(C(=O)CC(C)N(C)Cc2cc(C(F)(F)F)c(=O)[nH]n2)CC1)C(F)(F)F.
What is the InChIKey of 3-[[methyl-[4-[4-[C-methyl-N-[(1E,3E)-2-(trifluoromethyl)hepta-1,3-dienyl]carbonimidoyl]piperazin-1-yl]-4-oxobutan-2-yl]amino]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is ZDFFELAPCLCIDM-KMSLKOCDSA-N. The full InChI is InChI=1S/C25H34F6N6O2/c1-5-6-7-8-19(24(26,27)28)15-32-18(3)36-9-11-37(12-10-36)22(38)13-17(2)35(4)16-20-14-21(25(29,30)31)23(39)34-33-20/h7-8,14-15,17H,5-6,9-13,16H2,1-4H3,(H,34,39)/b8-7+,19-15+,32-18+.
What are the key properties of 3-[[methyl-[4-[4-[C-methyl-N-[(1E,3E)-2-(trifluoromethyl)hepta-1,3-dienyl]carbonimidoyl]piperazin-1-yl]-4-oxobutan-2-yl]amino]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
3-[[methyl-[4-[4-[C-methyl-N-[(1E,3E)-2-(trifluoromethyl)hepta-1,3-dienyl]carbonimidoyl]piperazin-1-yl]-4-oxobutan-2-yl]amino]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 564.58 g/mol, XLogP of 4.36, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl-[4-[4-[C-methyl-N-[(1E,3E)-2-(trifluoromethyl)hepta-1,3-dienyl]carbonimidoyl]piperazin-1-yl]-4-oxobutan-2-yl]amino]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 171493388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).