2-nonan-4-yloxy-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]acetamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine

C29H42F6N4O3 — CID 171492918

About 2-nonan-4-yloxy-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]acetamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine

2-nonan-4-yloxy-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]acetamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine (PubChem CID 171492918) has the molecular formula C29H42F6N4O3 and a molecular weight of 608.67 g/mol. Its IUPAC name is 2-nonan-4-yloxy-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]acetamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine.

Molecular Properties

• Compound Name: 2-nonan-4-yloxy-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]acetamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine
• PubChem CID: 171492918
• Molecular Formula: C29H42F6N4O3
• Molecular Weight: 608.67 g/mol
• Exact Mass: 608.32
• IUPAC Name: 2-nonan-4-yloxy-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]acetamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine
• SMILES: C/C=C(\C=N\C(C)=C\CC)C(F)(F)F.CCCCCC(CCC)OCC(=O)NC1CCc2c1n[nH]c(=O)c2C(F)(F)F
• InChI: InChI=1S/C19H28F3N3O3.C10H14F3N/c1-3-5-6-8-12(7-4-2)28-11-15(26)23-14-10-9-13-16(19(20,21)22)18(27)25-24-17(13)14;1-4-6-8(3)14-7-9(5-2)10(11,12)13/h12,14H,3-11H2,1-2H3,(H,23,26)(H,25,27);5-7H,4H2,1-3H3/b;8-6+,9-5+,14-7+
• InChIKey: IAUDSLNCEISOJO-PQIYICDJSA-N
• XLogP: 7.54
• TPSA: 96.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.67
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-nonan-4-yloxy-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]acetamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine?

The IUPAC name of 2-nonan-4-yloxy-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]acetamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine (CID 171492918) is 2-nonan-4-yloxy-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]acetamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine.

What is the SMILES notation for 2-nonan-4-yloxy-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]acetamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine?

The canonical SMILES for 2-nonan-4-yloxy-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]acetamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine is C/C=C(\C=N\C(C)=C\CC)C(F)(F)F.CCCCCC(CCC)OCC(=O)NC1CCc2c1n[nH]c(=O)c2C(F)(F)F.

What is the InChIKey of 2-nonan-4-yloxy-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]acetamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine?

The InChIKey is IAUDSLNCEISOJO-PQIYICDJSA-N. The full InChI is InChI=1S/C19H28F3N3O3.C10H14F3N/c1-3-5-6-8-12(7-4-2)28-11-15(26)23-14-10-9-13-16(19(20,21)22)18(27)25-24-17(13)14;1-4-6-8(3)14-7-9(5-2)10(11,12)13/h12,14H,3-11H2,1-2H3,(H,23,26)(H,25,27);5-7H,4H2,1-3H3/b;8-6+,9-5+,14-7+.

What are the key properties of 2-nonan-4-yloxy-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]acetamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine?

2-nonan-4-yloxy-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]acetamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine has a molecular weight of 608.67 g/mol, XLogP of 7.54, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-nonan-4-yloxy-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]acetamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine is sourced from PubChem (CID 171492918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).