1-cyclopropylethanone;3-[[6,6-dimethyl-3-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide

C26H41F3N4O3 — CID 171492974

About 1-cyclopropylethanone;3-[[6,6-dimethyl-3-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide

1-cyclopropylethanone;3-[[6,6-dimethyl-3-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide (PubChem CID 171492974) has the molecular formula C26H41F3N4O3 and a molecular weight of 514.63 g/mol. Its IUPAC name is 1-cyclopropylethanone;3-[[6,6-dimethyl-3-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide.

Molecular Properties

• Compound Name: 1-cyclopropylethanone;3-[[6,6-dimethyl-3-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide
• PubChem CID: 171492974
• Molecular Formula: C26H41F3N4O3
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.31
• IUPAC Name: 1-cyclopropylethanone;3-[[6,6-dimethyl-3-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide
• SMILES: CC(=O)C1CC1.CCCCCN(CCC)C(=O)CCNC1c2n[nH]c(=O)c(C(F)(F)F)c2CC1(C)C
• InChI: InChI=1S/C21H33F3N4O2.C5H8O/c1-5-7-8-12-28(11-6-2)15(29)9-10-25-18-17-14(13-20(18,3)4)16(21(22,23)24)19(30)27-26-17;1-4(6)5-2-3-5/h18,25H,5-13H2,1-4H3,(H,27,30);5H,2-3H2,1H3
• InChIKey: JZPCPJDOTMRTIU-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 95.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropylethanone;3-[[6,6-dimethyl-3-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide?

The IUPAC name of 1-cyclopropylethanone;3-[[6,6-dimethyl-3-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide (CID 171492974) is 1-cyclopropylethanone;3-[[6,6-dimethyl-3-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide.

What is the SMILES notation for 1-cyclopropylethanone;3-[[6,6-dimethyl-3-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide?

The canonical SMILES for 1-cyclopropylethanone;3-[[6,6-dimethyl-3-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide is CC(=O)C1CC1.CCCCCN(CCC)C(=O)CCNC1c2n[nH]c(=O)c(C(F)(F)F)c2CC1(C)C.

What is the InChIKey of 1-cyclopropylethanone;3-[[6,6-dimethyl-3-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide?

The InChIKey is JZPCPJDOTMRTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33F3N4O2.C5H8O/c1-5-7-8-12-28(11-6-2)15(29)9-10-25-18-17-14(13-20(18,3)4)16(21(22,23)24)19(30)27-26-17;1-4(6)5-2-3-5/h18,25H,5-13H2,1-4H3,(H,27,30);5H,2-3H2,1H3.

What are the key properties of 1-cyclopropylethanone;3-[[6,6-dimethyl-3-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide?

1-cyclopropylethanone;3-[[6,6-dimethyl-3-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide has a molecular weight of 514.63 g/mol, XLogP of 4.81, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropylethanone;3-[[6,6-dimethyl-3-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide is sourced from PubChem (CID 171492974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).