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

C21H33F3N4O2 — CID 171493619

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

3-[ethyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide (PubChem CID 171493619) has the molecular formula C21H33F3N4O2 and a molecular weight of 430.52 g/mol. Its IUPAC name is 3-[ethyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide.

Molecular Properties

• Compound Name: 3-[ethyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide
• PubChem CID: 171493619
• Molecular Formula: C21H33F3N4O2
• Molecular Weight: 430.52 g/mol
• Exact Mass: 430.26
• IUPAC Name: 3-[ethyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide
• SMILES: CCCCCN(CCC)C(=O)CCN(CC)C1CCc2c1n[nH]c(=O)c2C(F)(F)F
• InChI: InChI=1S/C21H33F3N4O2/c1-4-7-8-13-28(12-5-2)17(29)11-14-27(6-3)16-10-9-15-18(21(22,23)24)20(30)26-25-19(15)16/h16H,4-14H2,1-3H3,(H,26,30)
• InChIKey: MFLHTWFGRBOEEI-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 69.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.52
LogP ≤ 5	3.92
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 3-[ethyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide?

The IUPAC name of 3-[ethyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide (CID 171493619) is 3-[ethyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide.

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

The canonical SMILES for 3-[ethyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide is CCCCCN(CCC)C(=O)CCN(CC)C1CCc2c1n[nH]c(=O)c2C(F)(F)F.

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

The InChIKey is MFLHTWFGRBOEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33F3N4O2/c1-4-7-8-13-28(12-5-2)17(29)11-14-27(6-3)16-10-9-15-18(21(22,23)24)20(30)26-25-19(15)16/h16H,4-14H2,1-3H3,(H,26,30).

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

3-[ethyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide has a molecular weight of 430.52 g/mol, XLogP of 3.92, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[ethyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide is sourced from PubChem (CID 171493619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).