(2Z,6E)-7-(1,1-difluoroethyl)-2-methyl-4,5-dihydroazocine;1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylazocane-3-carboxamide;1,1,1-trifluoropropane

C37H55F8N5O2 — CID 171493774

About (2Z,6E)-7-(1,1-difluoroethyl)-2-methyl-4,5-dihydroazocine;1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylazocane-3-carboxamide;1,1,1-trifluoropropane

(2Z,6E)-7-(1,1-difluoroethyl)-2-methyl-4,5-dihydroazocine;1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylazocane-3-carboxamide;1,1,1-trifluoropropane (PubChem CID 171493774) has the molecular formula C37H55F8N5O2 and a molecular weight of 753.86 g/mol. Its IUPAC name is (2Z,6E)-7-(1,1-difluoroethyl)-2-methyl-4,5-dihydroazocine;1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylazocane-3-carboxamide;1,1,1-trifluoropropane.

Molecular Properties

• Compound Name: (2Z,6E)-7-(1,1-difluoroethyl)-2-methyl-4,5-dihydroazocine;1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylazocane-3-carboxamide;1,1,1-trifluoropropane
• PubChem CID: 171493774
• Molecular Formula: C37H55F8N5O2
• Molecular Weight: 753.86 g/mol
• Exact Mass: 753.42
• IUPAC Name: (2Z,6E)-7-(1,1-difluoroethyl)-2-methyl-4,5-dihydroazocine;1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylazocane-3-carboxamide;1,1,1-trifluoropropane
• SMILES: CC1=C/CC/C=C(C(C)(F)F)/C=N\1.CCC(F)(F)F.CCCCCN(CCC)C(=O)C1CCCCCN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)C1
• InChI: InChI=1S/C24H37F3N4O2.C10H13F2N.C3H5F3/c1-3-5-8-14-30(13-4-2)23(33)17-10-7-6-9-15-31(16-17)19-12-11-18-20(24(25,26)27)22(32)29-28-21(18)19;1-8-5-3-4-6-9(7-13-8)10(2,11)12;1-2-3(4,5)6/h17,19H,3-16H2,1-2H3,(H,29,32);5-7H,3-4H2,1-2H3;2H2,1H3/b;8-5-,9-6+,13-7-
• InChIKey: SRAZDUMZDKAJAA-NVDTWCEHSA-N
• XLogP: 9.99
• TPSA: 81.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.86
LogP ≤ 5	9.99
H-Bond Donors ≤ 5	1
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 (2Z,6E)-7-(1,1-difluoroethyl)-2-methyl-4,5-dihydroazocine;1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylazocane-3-carboxamide;1,1,1-trifluoropropane?

The IUPAC name of (2Z,6E)-7-(1,1-difluoroethyl)-2-methyl-4,5-dihydroazocine;1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylazocane-3-carboxamide;1,1,1-trifluoropropane (CID 171493774) is (2Z,6E)-7-(1,1-difluoroethyl)-2-methyl-4,5-dihydroazocine;1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylazocane-3-carboxamide;1,1,1-trifluoropropane.

What is the SMILES notation for (2Z,6E)-7-(1,1-difluoroethyl)-2-methyl-4,5-dihydroazocine;1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylazocane-3-carboxamide;1,1,1-trifluoropropane?

The canonical SMILES for (2Z,6E)-7-(1,1-difluoroethyl)-2-methyl-4,5-dihydroazocine;1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylazocane-3-carboxamide;1,1,1-trifluoropropane is CC1=C/CC/C=C(C(C)(F)F)/C=N\1.CCC(F)(F)F.CCCCCN(CCC)C(=O)C1CCCCCN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)C1.

What is the InChIKey of (2Z,6E)-7-(1,1-difluoroethyl)-2-methyl-4,5-dihydroazocine;1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylazocane-3-carboxamide;1,1,1-trifluoropropane?

The InChIKey is SRAZDUMZDKAJAA-NVDTWCEHSA-N. The full InChI is InChI=1S/C24H37F3N4O2.C10H13F2N.C3H5F3/c1-3-5-8-14-30(13-4-2)23(33)17-10-7-6-9-15-31(16-17)19-12-11-18-20(24(25,26)27)22(32)29-28-21(18)19;1-8-5-3-4-6-9(7-13-8)10(2,11)12;1-2-3(4,5)6/h17,19H,3-16H2,1-2H3,(H,29,32);5-7H,3-4H2,1-2H3;2H2,1H3/b;8-5-,9-6+,13-7-;.

What are the key properties of (2Z,6E)-7-(1,1-difluoroethyl)-2-methyl-4,5-dihydroazocine;1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylazocane-3-carboxamide;1,1,1-trifluoropropane?

(2Z,6E)-7-(1,1-difluoroethyl)-2-methyl-4,5-dihydroazocine;1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylazocane-3-carboxamide;1,1,1-trifluoropropane has a molecular weight of 753.86 g/mol, XLogP of 9.99, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,6E)-7-(1,1-difluoroethyl)-2-methyl-4,5-dihydroazocine;1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylazocane-3-carboxamide;1,1,1-trifluoropropane is sourced from PubChem (CID 171493774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).