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

C24H31F6N5O3 — CID 171493342

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

3-[1-[3-[4-[2-methyl-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 171493342) has the molecular formula C24H31F6N5O3 and a molecular weight of 551.53 g/mol. Its IUPAC name is 3-[1-[3-[4-[2-methyl-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 3-[1-[3-[4-[2-methyl-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
• PubChem CID: 171493342
• Molecular Formula: C24H31F6N5O3
• Molecular Weight: 551.53 g/mol
• Exact Mass: 551.23
• IUPAC Name: 3-[1-[3-[4-[2-methyl-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
• SMILES: C/C=C(\C=N/C(=C(C)CC)N1CCN(C(=O)CCOC(C)c2cc(C(F)(F)F)c(=O)[nH]n2)CC1)C(F)(F)F
• InChI: InChI=1S/C24H31F6N5O3/c1-5-15(3)21(31-14-17(6-2)23(25,26)27)35-10-8-34(9-11-35)20(36)7-12-38-16(4)19-13-18(24(28,29)30)22(37)33-32-19/h6,13-14,16H,5,7-12H2,1-4H3,(H,33,37)/b17-6+,21-15?,31-14-
• InChIKey: NOWDTAWSTBJBEE-GQQCYJHVSA-N
• XLogP: 4.62
• TPSA: 90.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.53
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-[4-[2-methyl-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The IUPAC name of 3-[1-[3-[4-[2-methyl-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 171493342) is 3-[1-[3-[4-[2-methyl-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

What is the SMILES notation for 3-[1-[3-[4-[2-methyl-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The canonical SMILES for 3-[1-[3-[4-[2-methyl-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-5-(trifluoromethyl)-1H-pyridazin-6-one is C/C=C(\C=N/C(=C(C)CC)N1CCN(C(=O)CCOC(C)c2cc(C(F)(F)F)c(=O)[nH]n2)CC1)C(F)(F)F.

What is the InChIKey of 3-[1-[3-[4-[2-methyl-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-5-(trifluoromethyl)-1H-pyridazin-6-one?

The InChIKey is NOWDTAWSTBJBEE-GQQCYJHVSA-N. The full InChI is InChI=1S/C24H31F6N5O3/c1-5-15(3)21(31-14-17(6-2)23(25,26)27)35-10-8-34(9-11-35)20(36)7-12-38-16(4)19-13-18(24(28,29)30)22(37)33-32-19/h6,13-14,16H,5,7-12H2,1-4H3,(H,33,37)/b17-6+,21-15?,31-14-.

What are the key properties of 3-[1-[3-[4-[2-methyl-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-5-(trifluoromethyl)-1H-pyridazin-6-one?

3-[1-[3-[4-[2-methyl-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 551.53 g/mol, XLogP of 4.62, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[3-[4-[2-methyl-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 171493342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).