7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;[difluoro-(6-methyl-3-pyridinyl)methyl]phosphane;ethane;N-pentyl-2-propoxy-N-propylbutanamide

C36H60F5N4O3P — CID 171493029

About 7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;[difluoro-(6-methyl-3-pyridinyl)methyl]phosphane;ethane;N-pentyl-2-propoxy-N-propylbutanamide

7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;[difluoro-(6-methyl-3-pyridinyl)methyl]phosphane;ethane;N-pentyl-2-propoxy-N-propylbutanamide (PubChem CID 171493029) has the molecular formula C36H60F5N4O3P and a molecular weight of 722.87 g/mol. Its IUPAC name is 7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;[difluoro-(6-methyl-3-pyridinyl)methyl]phosphane;ethane;N-pentyl-2-propoxy-N-propylbutanamide.

Molecular Properties

• Compound Name: 7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;[difluoro-(6-methyl-3-pyridinyl)methyl]phosphane;ethane;N-pentyl-2-propoxy-N-propylbutanamide
• PubChem CID: 171493029
• Molecular Formula: C36H60F5N4O3P
• Molecular Weight: 722.87 g/mol
• Exact Mass: 722.43
• IUPAC Name: 7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;[difluoro-(6-methyl-3-pyridinyl)methyl]phosphane;ethane;N-pentyl-2-propoxy-N-propylbutanamide
• SMILES: CC.CCC(C)C1CCc2c1n[nH]c(=O)c2C(F)(F)F.CCCCCN(CCC)C(=O)C(CC)OCCC.Cc1ccc(C(F)(F)P)cn1
• InChI: InChI=1S/C15H31NO2.C12H15F3N2O.C7H8F2NP.C2H6/c1-5-9-10-12-16(11-6-2)15(17)14(8-4)18-13-7-3;1-3-6(2)7-4-5-8-9(12(13,14)15)11(18)17-16-10(7)8;1-5-2-3-6(4-10-5)7(8,9)11;1-2/h14H,5-13H2,1-4H3;6-7H,3-5H2,1-2H3,(H,17,18);2-4H,11H2,1H3;1-2H3
• InChIKey: PCROACMPFNKTQQ-UHFFFAOYSA-N
• XLogP: 9.83
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.87
LogP ≤ 5	9.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;[difluoro-(6-methyl-3-pyridinyl)methyl]phosphane;ethane;N-pentyl-2-propoxy-N-propylbutanamide?

The IUPAC name of 7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;[difluoro-(6-methyl-3-pyridinyl)methyl]phosphane;ethane;N-pentyl-2-propoxy-N-propylbutanamide (CID 171493029) is 7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;[difluoro-(6-methyl-3-pyridinyl)methyl]phosphane;ethane;N-pentyl-2-propoxy-N-propylbutanamide.

What is the SMILES notation for 7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;[difluoro-(6-methyl-3-pyridinyl)methyl]phosphane;ethane;N-pentyl-2-propoxy-N-propylbutanamide?

The canonical SMILES for 7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;[difluoro-(6-methyl-3-pyridinyl)methyl]phosphane;ethane;N-pentyl-2-propoxy-N-propylbutanamide is CC.CCC(C)C1CCc2c1n[nH]c(=O)c2C(F)(F)F.CCCCCN(CCC)C(=O)C(CC)OCCC.Cc1ccc(C(F)(F)P)cn1.

What is the InChIKey of 7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;[difluoro-(6-methyl-3-pyridinyl)methyl]phosphane;ethane;N-pentyl-2-propoxy-N-propylbutanamide?

The InChIKey is PCROACMPFNKTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NO2.C12H15F3N2O.C7H8F2NP.C2H6/c1-5-9-10-12-16(11-6-2)15(17)14(8-4)18-13-7-3;1-3-6(2)7-4-5-8-9(12(13,14)15)11(18)17-16-10(7)8;1-5-2-3-6(4-10-5)7(8,9)11;1-2/h14H,5-13H2,1-4H3;6-7H,3-5H2,1-2H3,(H,17,18);2-4H,11H2,1H3;1-2H3.

What are the key properties of 7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;[difluoro-(6-methyl-3-pyridinyl)methyl]phosphane;ethane;N-pentyl-2-propoxy-N-propylbutanamide?

7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;[difluoro-(6-methyl-3-pyridinyl)methyl]phosphane;ethane;N-pentyl-2-propoxy-N-propylbutanamide has a molecular weight of 722.87 g/mol, XLogP of 9.83, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;[difluoro-(6-methyl-3-pyridinyl)methyl]phosphane;ethane;N-pentyl-2-propoxy-N-propylbutanamide is sourced from PubChem (CID 171493029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).