N-(6-cyclopropyl-6-oxohexyl)-4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propylmorpholine-2-carboxamide

C25H35F3N4O4 — CID 171492712

About N-(6-cyclopropyl-6-oxohexyl)-4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propylmorpholine-2-carboxamide

N-(6-cyclopropyl-6-oxohexyl)-4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propylmorpholine-2-carboxamide (PubChem CID 171492712) has the molecular formula C25H35F3N4O4 and a molecular weight of 512.57 g/mol. Its IUPAC name is N-(6-cyclopropyl-6-oxohexyl)-4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propylmorpholine-2-carboxamide.

Molecular Properties

• Compound Name: N-(6-cyclopropyl-6-oxohexyl)-4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propylmorpholine-2-carboxamide
• PubChem CID: 171492712
• Molecular Formula: C25H35F3N4O4
• Molecular Weight: 512.57 g/mol
• Exact Mass: 512.26
• IUPAC Name: N-(6-cyclopropyl-6-oxohexyl)-4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propylmorpholine-2-carboxamide
• SMILES: CCCN(CCCCCC(=O)C1CC1)C(=O)C1CN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)CCO1
• InChI: InChI=1S/C25H35F3N4O4/c1-2-11-31(12-5-3-4-6-19(33)16-7-8-16)24(35)20-15-32(13-14-36-20)18-10-9-17-21(25(26,27)28)23(34)30-29-22(17)18/h16,18,20H,2-15H2,1H3,(H,30,34)
• InChIKey: GFMGQHPOVHBQSJ-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 95.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.57
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(6-cyclopropyl-6-oxohexyl)-4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propylmorpholine-2-carboxamide?

The IUPAC name of N-(6-cyclopropyl-6-oxohexyl)-4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propylmorpholine-2-carboxamide (CID 171492712) is N-(6-cyclopropyl-6-oxohexyl)-4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propylmorpholine-2-carboxamide.

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

The canonical SMILES for N-(6-cyclopropyl-6-oxohexyl)-4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propylmorpholine-2-carboxamide is CCCN(CCCCCC(=O)C1CC1)C(=O)C1CN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)CCO1.

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

The InChIKey is GFMGQHPOVHBQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35F3N4O4/c1-2-11-31(12-5-3-4-6-19(33)16-7-8-16)24(35)20-15-32(13-14-36-20)18-10-9-17-21(25(26,27)28)23(34)30-29-22(17)18/h16,18,20H,2-15H2,1H3,(H,30,34).

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

N-(6-cyclopropyl-6-oxohexyl)-4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propylmorpholine-2-carboxamide has a molecular weight of 512.57 g/mol, XLogP of 3.25, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-cyclopropyl-6-oxohexyl)-4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propylmorpholine-2-carboxamide is sourced from PubChem (CID 171492712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).