2-[[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-propylamino]methyl]-N-pentyl-N-propylpentanamide

C25H41F3N4O2 — CID 171493185

About 2-[[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-propylamino]methyl]-N-pentyl-N-propylpentanamide

2-[[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-propylamino]methyl]-N-pentyl-N-propylpentanamide (PubChem CID 171493185) has the molecular formula C25H41F3N4O2 and a molecular weight of 486.62 g/mol. Its IUPAC name is 2-[[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-propylamino]methyl]-N-pentyl-N-propylpentanamide.

Molecular Properties

• Compound Name: 2-[[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-propylamino]methyl]-N-pentyl-N-propylpentanamide
• PubChem CID: 171493185
• Molecular Formula: C25H41F3N4O2
• Molecular Weight: 486.62 g/mol
• Exact Mass: 486.32
• IUPAC Name: 2-[[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-propylamino]methyl]-N-pentyl-N-propylpentanamide
• SMILES: CCCCCN(CCC)C(=O)C(CCC)CN(CCC)C1CCc2c1n[nH]c(=O)c2C(F)(F)F
• InChI: InChI=1S/C25H41F3N4O2/c1-5-9-10-16-31(14-7-3)24(34)18(11-6-2)17-32(15-8-4)20-13-12-19-21(25(26,27)28)23(33)30-29-22(19)20/h18,20H,5-17H2,1-4H3,(H,30,33)
• InChIKey: PWTBCCDYYBKNSP-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 69.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.62
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-propylamino]methyl]-N-pentyl-N-propylpentanamide?

The IUPAC name of 2-[[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-propylamino]methyl]-N-pentyl-N-propylpentanamide (CID 171493185) is 2-[[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-propylamino]methyl]-N-pentyl-N-propylpentanamide.

What is the SMILES notation for 2-[[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-propylamino]methyl]-N-pentyl-N-propylpentanamide?

The canonical SMILES for 2-[[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-propylamino]methyl]-N-pentyl-N-propylpentanamide is CCCCCN(CCC)C(=O)C(CCC)CN(CCC)C1CCc2c1n[nH]c(=O)c2C(F)(F)F.

What is the InChIKey of 2-[[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-propylamino]methyl]-N-pentyl-N-propylpentanamide?

The InChIKey is PWTBCCDYYBKNSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41F3N4O2/c1-5-9-10-16-31(14-7-3)24(34)18(11-6-2)17-32(15-8-4)20-13-12-19-21(25(26,27)28)23(33)30-29-22(19)20/h18,20H,5-17H2,1-4H3,(H,30,33).

What are the key properties of 2-[[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-propylamino]methyl]-N-pentyl-N-propylpentanamide?

2-[[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-propylamino]methyl]-N-pentyl-N-propylpentanamide has a molecular weight of 486.62 g/mol, XLogP of 5.33, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-propylamino]methyl]-N-pentyl-N-propylpentanamide is sourced from PubChem (CID 171493185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).