4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-N-[2-(4-methylcyclohexyl)oxyethyl]bicyclo[2.2.2]octane-1-carboxamide

C26H42ClFN2O5 — CID 162498816

About 4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-N-[2-(4-methylcyclohexyl)oxyethyl]bicyclo[2.2.2]octane-1-carboxamide

4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-N-[2-(4-methylcyclohexyl)oxyethyl]bicyclo[2.2.2]octane-1-carboxamide (PubChem CID 162498816) has the molecular formula C26H42ClFN2O5 and a molecular weight of 517.08 g/mol. Its IUPAC name is 4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-N-[2-(4-methylcyclohexyl)oxyethyl]bicyclo[2.2.2]octane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-N-[2-(4-methylcyclohexyl)oxyethyl]bicyclo[2.2.2]octane-1-carboxamide
• PubChem CID: 162498816
• Molecular Formula: C26H42ClFN2O5
• Molecular Weight: 517.08 g/mol
• Exact Mass: 516.28
• IUPAC Name: 4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-N-[2-(4-methylcyclohexyl)oxyethyl]bicyclo[2.2.2]octane-1-carboxamide
• SMILES: CC1CCC(OCCNC(=O)C23CCC(NC(=O)COC4CCC(Cl)C(F)C4)(CC2)CC3O)CC1
• InChI: InChI=1S/C26H42ClFN2O5/c1-17-2-4-18(5-3-17)34-13-12-29-24(33)26-10-8-25(9-11-26,15-22(26)31)30-23(32)16-35-19-6-7-20(27)21(28)14-19/h17-22,31H,2-16H2,1H3,(H,29,33)(H,30,32)
• InChIKey: JOVGANYWLAMSPM-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 96.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.08
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-N-[2-(4-methylcyclohexyl)oxyethyl]bicyclo[2.2.2]octane-1-carboxamide?

The IUPAC name of 4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-N-[2-(4-methylcyclohexyl)oxyethyl]bicyclo[2.2.2]octane-1-carboxamide (CID 162498816) is 4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-N-[2-(4-methylcyclohexyl)oxyethyl]bicyclo[2.2.2]octane-1-carboxamide.

What is the SMILES notation for 4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-N-[2-(4-methylcyclohexyl)oxyethyl]bicyclo[2.2.2]octane-1-carboxamide?

The canonical SMILES for 4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-N-[2-(4-methylcyclohexyl)oxyethyl]bicyclo[2.2.2]octane-1-carboxamide is CC1CCC(OCCNC(=O)C23CCC(NC(=O)COC4CCC(Cl)C(F)C4)(CC2)CC3O)CC1.

What is the InChIKey of 4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-N-[2-(4-methylcyclohexyl)oxyethyl]bicyclo[2.2.2]octane-1-carboxamide?

The InChIKey is JOVGANYWLAMSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42ClFN2O5/c1-17-2-4-18(5-3-17)34-13-12-29-24(33)26-10-8-25(9-11-26,15-22(26)31)30-23(32)16-35-19-6-7-20(27)21(28)14-19/h17-22,31H,2-16H2,1H3,(H,29,33)(H,30,32).

What are the key properties of 4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-N-[2-(4-methylcyclohexyl)oxyethyl]bicyclo[2.2.2]octane-1-carboxamide?

4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-N-[2-(4-methylcyclohexyl)oxyethyl]bicyclo[2.2.2]octane-1-carboxamide has a molecular weight of 517.08 g/mol, XLogP of 3.39, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-N-[2-(4-methylcyclohexyl)oxyethyl]bicyclo[2.2.2]octane-1-carboxamide is sourced from PubChem (CID 162498816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).