2-cyclohexyl-N-[1-[[1-[2-[4-[2-fluoro-5-[(2Z)-2-(formylhydrazinylidene)-2-(2-methylphenyl)ethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]-2-oxabicyclo[2.2.2]octan-4-yl]acetamide

C44H59FN6O5 — CID 176579155

About 2-cyclohexyl-N-[1-[[1-[2-[4-[2-fluoro-5-[(2Z)-2-(formylhydrazinylidene)-2-(2-methylphenyl)ethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]-2-oxabicyclo[2.2.2]octan-4-yl]acetamide

2-cyclohexyl-N-[1-[[1-[2-[4-[2-fluoro-5-[(2Z)-2-(formylhydrazinylidene)-2-(2-methylphenyl)ethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]-2-oxabicyclo[2.2.2]octan-4-yl]acetamide (PubChem CID 176579155) has the molecular formula C44H59FN6O5 and a molecular weight of 770.99 g/mol. Its IUPAC name is 2-cyclohexyl-N-[1-[[1-[2-[4-[2-fluoro-5-[(2Z)-2-(formylhydrazinylidene)-2-(2-methylphenyl)ethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]-2-oxabicyclo[2.2.2]octan-4-yl]acetamide.

Molecular Properties

• Compound Name: 2-cyclohexyl-N-[1-[[1-[2-[4-[2-fluoro-5-[(2Z)-2-(formylhydrazinylidene)-2-(2-methylphenyl)ethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]-2-oxabicyclo[2.2.2]octan-4-yl]acetamide
• PubChem CID: 176579155
• Molecular Formula: C44H59FN6O5
• Molecular Weight: 770.99 g/mol
• Exact Mass: 770.45
• IUPAC Name: 2-cyclohexyl-N-[1-[[1-[2-[4-[2-fluoro-5-[(2Z)-2-(formylhydrazinylidene)-2-(2-methylphenyl)ethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]-2-oxabicyclo[2.2.2]octan-4-yl]acetamide
• SMILES: Cc1ccccc1/C(Cc1ccc(F)c(C(=O)N2CCN(C(=O)CN3CCC(CC45CCC(NC(=O)CC6CCCCC6)(CC4)CO5)CC3)CC2)c1)=N\NC=O
• InChI: InChI=1S/C44H59FN6O5/c1-32-7-5-6-10-36(32)39(48-46-31-52)26-35-11-12-38(45)37(25-35)42(55)51-23-21-50(22-24-51)41(54)29-49-19-13-34(14-20-49)28-44-17-15-43(16-18-44,30-56-44)47-40(53)27-33-8-3-2-4-9-33/h5-7,10-12,25,31,33-34H,2-4,8-9,13-24,26-30H2,1H3,(H,46,52)(H,47,53)/b48-39-
• InChIKey: XRMKRSFQUXAAST-HCTBILRNSA-N
• XLogP: 5.38
• TPSA: 123.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.99
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-N-[1-[[1-[2-[4-[2-fluoro-5-[(2Z)-2-(formylhydrazinylidene)-2-(2-methylphenyl)ethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]-2-oxabicyclo[2.2.2]octan-4-yl]acetamide?

The IUPAC name of 2-cyclohexyl-N-[1-[[1-[2-[4-[2-fluoro-5-[(2Z)-2-(formylhydrazinylidene)-2-(2-methylphenyl)ethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]-2-oxabicyclo[2.2.2]octan-4-yl]acetamide (CID 176579155) is 2-cyclohexyl-N-[1-[[1-[2-[4-[2-fluoro-5-[(2Z)-2-(formylhydrazinylidene)-2-(2-methylphenyl)ethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]-2-oxabicyclo[2.2.2]octan-4-yl]acetamide.

What is the SMILES notation for 2-cyclohexyl-N-[1-[[1-[2-[4-[2-fluoro-5-[(2Z)-2-(formylhydrazinylidene)-2-(2-methylphenyl)ethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]-2-oxabicyclo[2.2.2]octan-4-yl]acetamide?

The canonical SMILES for 2-cyclohexyl-N-[1-[[1-[2-[4-[2-fluoro-5-[(2Z)-2-(formylhydrazinylidene)-2-(2-methylphenyl)ethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]-2-oxabicyclo[2.2.2]octan-4-yl]acetamide is Cc1ccccc1/C(Cc1ccc(F)c(C(=O)N2CCN(C(=O)CN3CCC(CC45CCC(NC(=O)CC6CCCCC6)(CC4)CO5)CC3)CC2)c1)=N\NC=O.

What is the InChIKey of 2-cyclohexyl-N-[1-[[1-[2-[4-[2-fluoro-5-[(2Z)-2-(formylhydrazinylidene)-2-(2-methylphenyl)ethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]-2-oxabicyclo[2.2.2]octan-4-yl]acetamide?

The InChIKey is XRMKRSFQUXAAST-HCTBILRNSA-N. The full InChI is InChI=1S/C44H59FN6O5/c1-32-7-5-6-10-36(32)39(48-46-31-52)26-35-11-12-38(45)37(25-35)42(55)51-23-21-50(22-24-51)41(54)29-49-19-13-34(14-20-49)28-44-17-15-43(16-18-44,30-56-44)47-40(53)27-33-8-3-2-4-9-33/h5-7,10-12,25,31,33-34H,2-4,8-9,13-24,26-30H2,1H3,(H,46,52)(H,47,53)/b48-39-.

What are the key properties of 2-cyclohexyl-N-[1-[[1-[2-[4-[2-fluoro-5-[(2Z)-2-(formylhydrazinylidene)-2-(2-methylphenyl)ethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]-2-oxabicyclo[2.2.2]octan-4-yl]acetamide?

2-cyclohexyl-N-[1-[[1-[2-[4-[2-fluoro-5-[(2Z)-2-(formylhydrazinylidene)-2-(2-methylphenyl)ethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]-2-oxabicyclo[2.2.2]octan-4-yl]acetamide has a molecular weight of 770.99 g/mol, XLogP of 5.38, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexyl-N-[1-[[1-[2-[4-[2-fluoro-5-[(2Z)-2-(formylhydrazinylidene)-2-(2-methylphenyl)ethyl]benzoyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]-2-oxabicyclo[2.2.2]octan-4-yl]acetamide is sourced from PubChem (CID 176579155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).