2-[[7-methyl-3-oxo-4-(trifluoromethyl)-5,6-dihydro-2H-cyclopenta[c]pyridazin-7-yl]methylamino]-N-pentyl-N-propylacetamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine

C30H45F6N5O2 — CID 171493111

About 2-[[7-methyl-3-oxo-4-(trifluoromethyl)-5,6-dihydro-2H-cyclopenta[c]pyridazin-7-yl]methylamino]-N-pentyl-N-propylacetamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine

2-[[7-methyl-3-oxo-4-(trifluoromethyl)-5,6-dihydro-2H-cyclopenta[c]pyridazin-7-yl]methylamino]-N-pentyl-N-propylacetamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine (PubChem CID 171493111) has the molecular formula C30H45F6N5O2 and a molecular weight of 621.71 g/mol. Its IUPAC name is 2-[[7-methyl-3-oxo-4-(trifluoromethyl)-5,6-dihydro-2H-cyclopenta[c]pyridazin-7-yl]methylamino]-N-pentyl-N-propylacetamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine.

Molecular Properties

• Compound Name: 2-[[7-methyl-3-oxo-4-(trifluoromethyl)-5,6-dihydro-2H-cyclopenta[c]pyridazin-7-yl]methylamino]-N-pentyl-N-propylacetamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine
• PubChem CID: 171493111
• Molecular Formula: C30H45F6N5O2
• Molecular Weight: 621.71 g/mol
• Exact Mass: 621.35
• IUPAC Name: 2-[[7-methyl-3-oxo-4-(trifluoromethyl)-5,6-dihydro-2H-cyclopenta[c]pyridazin-7-yl]methylamino]-N-pentyl-N-propylacetamide;(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.CCCCCN(CCC)C(=O)CNCC1(C)CCc2c1n[nH]c(=O)c2C(F)(F)F
• InChI: InChI=1S/C20H31F3N4O2.C10H14F3N/c1-4-6-7-11-27(10-5-2)15(28)12-24-13-19(3)9-8-14-16(20(21,22)23)18(29)26-25-17(14)19;1-4-6-8(3)14-7-9(5-2)10(11,12)13/h24H,4-13H2,1-3H3,(H,26,29);5-7H,4H2,1-3H3/b;8-6+,9-5+,14-7+
• InChIKey: XQVRPIINURGUAQ-PQIYICDJSA-N
• XLogP: 6.89
• TPSA: 90.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.71
LogP ≤ 5	6.89
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-[[7-methyl-3-oxo-4-(trifluoromethyl)-5,6-dihydro-2H-cyclopenta[c]pyridazin-7-yl]methylamino]-N-pentyl-N-propylacetamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine?

The IUPAC name of 2-[[7-methyl-3-oxo-4-(trifluoromethyl)-5,6-dihydro-2H-cyclopenta[c]pyridazin-7-yl]methylamino]-N-pentyl-N-propylacetamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine (CID 171493111) is 2-[[7-methyl-3-oxo-4-(trifluoromethyl)-5,6-dihydro-2H-cyclopenta[c]pyridazin-7-yl]methylamino]-N-pentyl-N-propylacetamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine.

What is the SMILES notation for 2-[[7-methyl-3-oxo-4-(trifluoromethyl)-5,6-dihydro-2H-cyclopenta[c]pyridazin-7-yl]methylamino]-N-pentyl-N-propylacetamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine?

The canonical SMILES for 2-[[7-methyl-3-oxo-4-(trifluoromethyl)-5,6-dihydro-2H-cyclopenta[c]pyridazin-7-yl]methylamino]-N-pentyl-N-propylacetamide;(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.CCCCCN(CCC)C(=O)CNCC1(C)CCc2c1n[nH]c(=O)c2C(F)(F)F.

What is the InChIKey of 2-[[7-methyl-3-oxo-4-(trifluoromethyl)-5,6-dihydro-2H-cyclopenta[c]pyridazin-7-yl]methylamino]-N-pentyl-N-propylacetamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine?

The InChIKey is XQVRPIINURGUAQ-PQIYICDJSA-N. The full InChI is InChI=1S/C20H31F3N4O2.C10H14F3N/c1-4-6-7-11-27(10-5-2)15(28)12-24-13-19(3)9-8-14-16(20(21,22)23)18(29)26-25-17(14)19;1-4-6-8(3)14-7-9(5-2)10(11,12)13/h24H,4-13H2,1-3H3,(H,26,29);5-7H,4H2,1-3H3/b;8-6+,9-5+,14-7+.

What are the key properties of 2-[[7-methyl-3-oxo-4-(trifluoromethyl)-5,6-dihydro-2H-cyclopenta[c]pyridazin-7-yl]methylamino]-N-pentyl-N-propylacetamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine?

2-[[7-methyl-3-oxo-4-(trifluoromethyl)-5,6-dihydro-2H-cyclopenta[c]pyridazin-7-yl]methylamino]-N-pentyl-N-propylacetamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine has a molecular weight of 621.71 g/mol, XLogP of 6.89, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[7-methyl-3-oxo-4-(trifluoromethyl)-5,6-dihydro-2H-cyclopenta[c]pyridazin-7-yl]methylamino]-N-pentyl-N-propylacetamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine is sourced from PubChem (CID 171493111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).