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

C19H29F3N4O2 — CID 171493482

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

2-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]methylamino]-N-pentyl-N-propylacetamide (PubChem CID 171493482) has the molecular formula C19H29F3N4O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 2-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]methylamino]-N-pentyl-N-propylacetamide.

Molecular Properties

• Compound Name: 2-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]methylamino]-N-pentyl-N-propylacetamide
• PubChem CID: 171493482
• Molecular Formula: C19H29F3N4O2
• Molecular Weight: 402.46 g/mol
• Exact Mass: 402.22
• IUPAC Name: 2-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]methylamino]-N-pentyl-N-propylacetamide
• SMILES: CCCCCN(CCC)C(=O)CNCC1CCc2c1n[nH]c(=O)c2C(F)(F)F
• InChI: InChI=1S/C19H29F3N4O2/c1-3-5-6-10-26(9-4-2)15(27)12-23-11-13-7-8-14-16(19(20,21)22)18(28)25-24-17(13)14/h13,23H,3-12H2,1-2H3,(H,25,28)
• InChIKey: SHIHJRQVIUDNBZ-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 78.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.46
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	2
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]methylamino]-N-pentyl-N-propylacetamide?

The IUPAC name of 2-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]methylamino]-N-pentyl-N-propylacetamide (CID 171493482) is 2-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]methylamino]-N-pentyl-N-propylacetamide.

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

The canonical SMILES for 2-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]methylamino]-N-pentyl-N-propylacetamide is CCCCCN(CCC)C(=O)CNCC1CCc2c1n[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]methylamino]-N-pentyl-N-propylacetamide?

The InChIKey is SHIHJRQVIUDNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3N4O2/c1-3-5-6-10-26(9-4-2)15(27)12-23-11-13-7-8-14-16(19(20,21)22)18(28)25-24-17(13)14/h13,23H,3-12H2,1-2H3,(H,25,28).

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

2-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]methylamino]-N-pentyl-N-propylacetamide has a molecular weight of 402.46 g/mol, XLogP of 2.84, 10 rotatable bonds, 2 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]methylamino]-N-pentyl-N-propylacetamide is sourced from PubChem (CID 171493482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).