1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylazocane-3-carboxamide

C24H37F3N4O2 — CID 171493775

About 1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylazocane-3-carboxamide

1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylazocane-3-carboxamide (PubChem CID 171493775) has the molecular formula C24H37F3N4O2 and a molecular weight of 470.58 g/mol. Its IUPAC name is 1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylazocane-3-carboxamide.

Molecular Properties

• Compound Name: 1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylazocane-3-carboxamide
• PubChem CID: 171493775
• Molecular Formula: C24H37F3N4O2
• Molecular Weight: 470.58 g/mol
• Exact Mass: 470.29
• IUPAC Name: 1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylazocane-3-carboxamide
• SMILES: CCCCCN(CCC)C(=O)C1CCCCCN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)C1
• InChI: InChI=1S/C24H37F3N4O2/c1-3-5-8-14-30(13-4-2)23(33)17-10-7-6-9-15-31(16-17)19-12-11-18-20(24(25,26)27)22(32)29-28-21(18)19/h17,19H,3-16H2,1-2H3,(H,29,32)
• InChIKey: NGXRHHKPQFEVEG-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 69.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.58
LogP ≤ 5	4.70
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 1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylazocane-3-carboxamide?

The IUPAC name of 1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylazocane-3-carboxamide (CID 171493775) is 1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylazocane-3-carboxamide.

What is the SMILES notation for 1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylazocane-3-carboxamide?

The canonical SMILES for 1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylazocane-3-carboxamide is CCCCCN(CCC)C(=O)C1CCCCCN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)C1.

What is the InChIKey of 1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylazocane-3-carboxamide?

The InChIKey is NGXRHHKPQFEVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37F3N4O2/c1-3-5-8-14-30(13-4-2)23(33)17-10-7-6-9-15-31(16-17)19-12-11-18-20(24(25,26)27)22(32)29-28-21(18)19/h17,19H,3-16H2,1-2H3,(H,29,32).

What are the key properties of 1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylazocane-3-carboxamide?

1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylazocane-3-carboxamide has a molecular weight of 470.58 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylazocane-3-carboxamide is sourced from PubChem (CID 171493775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).