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

C25H34F6N6O2 — CID 171492743

IUPAC3-[1-[ethyl-[3-[4-[C-methyl-N-[(1E,3E)-2-(trifluoromethyl)hexa-1,3-dienyl]carbonimidoyl]piperazin-1-yl]-3-oxopropyl]amino]ethyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCC/C=C/C(=C\N=C(/C)N1CCN(C(=O)CCN(CC)C(C)c2cc(C(F)(F)F)c(=O)[nH]n2)CC1)C(F)(F)F
InChIInChI=1S/C25H34F6N6O2/c1-5-7-8-19(24(26,27)28)16-32-18(4)36-11-13-37(14-12-36)22(38)9-10-35(6-2)17(3)21-15-20(25(29,30)31)23(39)34-33-21/h7-8,15-17H,5-6,9-14H2,1-4H3,(H,34,39)/b8-7+,19-16+,32-18+
InChIKeyUGLRTIVKIJUAIL-MQSYWFABSA-N
MW564.58 g/mol
LogP4.54
Rot. Bonds9

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

3-[1-[ethyl-[3-[4-[C-methyl-N-[(1E,3E)-2-(trifluoromethyl)hexa-1,3-dienyl]carbonimidoyl]piperazin-1-yl]-3-oxopropyl]amino]ethyl]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 171492743) has the molecular formula C25H34F6N6O2 and a molecular weight of 564.58 g/mol. Its IUPAC name is 3-[1-[ethyl-[3-[4-[C-methyl-N-[(1E,3E)-2-(trifluoromethyl)hexa-1,3-dienyl]carbonimidoyl]piperazin-1-yl]-3-oxopropyl]amino]ethyl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[1-[ethyl-[3-[4-[C-methyl-N-[(1E,3E)-2-(trifluoromethyl)hexa-1,3-dienyl]carbonimidoyl]piperazin-1-yl]-3-oxopropyl]amino]ethyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID171492743
Molecular FormulaC25H34F6N6O2
Molecular Weight564.58 g/mol
Exact Mass564.26
IUPAC Name3-[1-[ethyl-[3-[4-[C-methyl-N-[(1E,3E)-2-(trifluoromethyl)hexa-1,3-dienyl]carbonimidoyl]piperazin-1-yl]-3-oxopropyl]amino]ethyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCC/C=C/C(=C\N=C(/C)N1CCN(C(=O)CCN(CC)C(C)c2cc(C(F)(F)F)c(=O)[nH]n2)CC1)C(F)(F)F
InChIInChI=1S/C25H34F6N6O2/c1-5-7-8-19(24(26,27)28)16-32-18(4)36-11-13-37(14-12-36)22(38)9-10-35(6-2)17(3)21-15-20(25(29,30)31)23(39)34-33-21/h7-8,15-17H,5-6,9-14H2,1-4H3,(H,34,39)/b8-7+,19-16+,32-18+
InChIKeyUGLRTIVKIJUAIL-MQSYWFABSA-N
XLogP4.54
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 ≤ 54.54
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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Related Compounds

3-[1-[methyl-[3-oxo-3-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]propyl]amino]ethyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 171493109
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
3-[1-[ethyl-[3-oxo-3-[4-[(E)-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]propyl]amino]ethyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 171493689

Frequently Asked Questions

What is the IUPAC name of 3-[1-[ethyl-[3-[4-[C-methyl-N-[(1E,3E)-2-(trifluoromethyl)hexa-1,3-dienyl]carbonimidoyl]piperazin-1-yl]-3-oxopropyl]amino]ethyl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 3-[1-[ethyl-[3-[4-[C-methyl-N-[(1E,3E)-2-(trifluoromethyl)hexa-1,3-dienyl]carbonimidoyl]piperazin-1-yl]-3-oxopropyl]amino]ethyl]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 171492743) is 3-[1-[ethyl-[3-[4-[C-methyl-N-[(1E,3E)-2-(trifluoromethyl)hexa-1,3-dienyl]carbonimidoyl]piperazin-1-yl]-3-oxopropyl]amino]ethyl]-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 3-[1-[ethyl-[3-[4-[C-methyl-N-[(1E,3E)-2-(trifluoromethyl)hexa-1,3-dienyl]carbonimidoyl]piperazin-1-yl]-3-oxopropyl]amino]ethyl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 3-[1-[ethyl-[3-[4-[C-methyl-N-[(1E,3E)-2-(trifluoromethyl)hexa-1,3-dienyl]carbonimidoyl]piperazin-1-yl]-3-oxopropyl]amino]ethyl]-5-(trifluoromethyl)-1H-pyridazin-6-one is CC/C=C/C(=C\N=C(/C)N1CCN(C(=O)CCN(CC)C(C)c2cc(C(F)(F)F)c(=O)[nH]n2)CC1)C(F)(F)F.
What is the InChIKey of 3-[1-[ethyl-[3-[4-[C-methyl-N-[(1E,3E)-2-(trifluoromethyl)hexa-1,3-dienyl]carbonimidoyl]piperazin-1-yl]-3-oxopropyl]amino]ethyl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is UGLRTIVKIJUAIL-MQSYWFABSA-N. The full InChI is InChI=1S/C25H34F6N6O2/c1-5-7-8-19(24(26,27)28)16-32-18(4)36-11-13-37(14-12-36)22(38)9-10-35(6-2)17(3)21-15-20(25(29,30)31)23(39)34-33-21/h7-8,15-17H,5-6,9-14H2,1-4H3,(H,34,39)/b8-7+,19-16+,32-18+.
What are the key properties of 3-[1-[ethyl-[3-[4-[C-methyl-N-[(1E,3E)-2-(trifluoromethyl)hexa-1,3-dienyl]carbonimidoyl]piperazin-1-yl]-3-oxopropyl]amino]ethyl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
3-[1-[ethyl-[3-[4-[C-methyl-N-[(1E,3E)-2-(trifluoromethyl)hexa-1,3-dienyl]carbonimidoyl]piperazin-1-yl]-3-oxopropyl]amino]ethyl]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 564.58 g/mol, XLogP of 4.54, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[ethyl-[3-[4-[C-methyl-N-[(1E,3E)-2-(trifluoromethyl)hexa-1,3-dienyl]carbonimidoyl]piperazin-1-yl]-3-oxopropyl]amino]ethyl]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 171492743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).