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

C30H44F6N4O2 — CID 171493710

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

N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-4-propylnonanamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine (PubChem CID 171493710) has the molecular formula C30H44F6N4O2 and a molecular weight of 606.70 g/mol. Its IUPAC name is N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-4-propylnonanamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine.

Molecular Properties

• Compound Name: N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-4-propylnonanamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine
• PubChem CID: 171493710
• Molecular Formula: C30H44F6N4O2
• Molecular Weight: 606.70 g/mol
• Exact Mass: 606.34
• IUPAC Name: N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-4-propylnonanamide;(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)CCC(=O)NC1CCc2c1n[nH]c(=O)c2C(F)(F)F
• InChI: InChI=1S/C20H30F3N3O2.C10H14F3N/c1-3-5-6-8-13(7-4-2)9-12-16(27)24-15-11-10-14-17(20(21,22)23)19(28)26-25-18(14)15;1-4-6-8(3)14-7-9(5-2)10(11,12)13/h13,15H,3-12H2,1-2H3,(H,24,27)(H,26,28);5-7H,4H2,1-3H3/b;8-6+,9-5+,14-7+
• InChIKey: JHNNYFKRVMQIIA-PQIYICDJSA-N
• XLogP: 8.55
• TPSA: 87.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.70
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-4-propylnonanamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine (CID 171493710) is N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-4-propylnonanamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine.

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

The canonical SMILES for N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-4-propylnonanamide;(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)CCC(=O)NC1CCc2c1n[nH]c(=O)c2C(F)(F)F.

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

The InChIKey is JHNNYFKRVMQIIA-PQIYICDJSA-N. The full InChI is InChI=1S/C20H30F3N3O2.C10H14F3N/c1-3-5-6-8-13(7-4-2)9-12-16(27)24-15-11-10-14-17(20(21,22)23)19(28)26-25-18(14)15;1-4-6-8(3)14-7-9(5-2)10(11,12)13/h13,15H,3-12H2,1-2H3,(H,24,27)(H,26,28);5-7H,4H2,1-3H3/b;8-6+,9-5+,14-7+.

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

N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-4-propylnonanamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine has a molecular weight of 606.70 g/mol, XLogP of 8.55, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-4-propylnonanamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine is sourced from PubChem (CID 171493710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).