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

C21H33F3N4O2 — CID 171492975

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

3-[[6,6-dimethyl-3-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide (PubChem CID 171492975) has the molecular formula C21H33F3N4O2 and a molecular weight of 430.52 g/mol. Its IUPAC name is 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: 3-[[6,6-dimethyl-3-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide
• PubChem CID: 171492975
• Molecular Formula: C21H33F3N4O2
• Molecular Weight: 430.52 g/mol
• Exact Mass: 430.26
• IUPAC Name: 3-[[6,6-dimethyl-3-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide
• SMILES: CCCCCN(CCC)C(=O)CCNC1c2n[nH]c(=O)c(C(F)(F)F)c2CC1(C)C
• InChI: InChI=1S/C21H33F3N4O2/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/h18,25H,5-13H2,1-4H3,(H,27,30)
• InChIKey: BCLSXNBILYNLNY-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 78.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.52
LogP ≤ 5	3.82
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 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 3-[[6,6-dimethyl-3-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide (CID 171492975) is 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 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 3-[[6,6-dimethyl-3-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide is CCCCCN(CCC)C(=O)CCNC1c2n[nH]c(=O)c(C(F)(F)F)c2CC1(C)C.

What is the InChIKey of 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 BCLSXNBILYNLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33F3N4O2/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/h18,25H,5-13H2,1-4H3,(H,27,30).

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

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 430.52 g/mol, XLogP of 3.82, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 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 171492975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).