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

C22H35F3N4O2 — CID 171492895

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

3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-propan-2-ylamino]-N-pentyl-N-propylpropanamide (PubChem CID 171492895) has the molecular formula C22H35F3N4O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-propan-2-ylamino]-N-pentyl-N-propylpropanamide.

Molecular Properties

• Compound Name: 3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-propan-2-ylamino]-N-pentyl-N-propylpropanamide
• PubChem CID: 171492895
• Molecular Formula: C22H35F3N4O2
• Molecular Weight: 444.54 g/mol
• Exact Mass: 444.27
• IUPAC Name: 3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-propan-2-ylamino]-N-pentyl-N-propylpropanamide
• SMILES: CCCCCN(CCC)C(=O)CCN(C(C)C)C1CCc2c1n[nH]c(=O)c2C(F)(F)F
• InChI: InChI=1S/C22H35F3N4O2/c1-5-7-8-13-28(12-6-2)18(30)11-14-29(15(3)4)17-10-9-16-19(22(23,24)25)21(31)27-26-20(16)17/h15,17H,5-14H2,1-4H3,(H,27,31)
• InChIKey: HFDBTRGETOPKDG-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 69.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.54
LogP ≤ 5	4.31
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-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-propan-2-ylamino]-N-pentyl-N-propylpropanamide?

The IUPAC name of 3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-propan-2-ylamino]-N-pentyl-N-propylpropanamide (CID 171492895) is 3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-propan-2-ylamino]-N-pentyl-N-propylpropanamide.

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

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

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

The InChIKey is HFDBTRGETOPKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35F3N4O2/c1-5-7-8-13-28(12-6-2)18(30)11-14-29(15(3)4)17-10-9-16-19(22(23,24)25)21(31)27-26-20(16)17/h15,17H,5-14H2,1-4H3,(H,27,31).

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

3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-propan-2-ylamino]-N-pentyl-N-propylpropanamide has a molecular weight of 444.54 g/mol, XLogP of 4.31, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-propan-2-ylamino]-N-pentyl-N-propylpropanamide is sourced from PubChem (CID 171492895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).