N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-5-methylpiperazine-2-carboxamide

C22H36ClFN4O4 — CID 155633947

About N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-5-methylpiperazine-2-carboxamide

N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-5-methylpiperazine-2-carboxamide (PubChem CID 155633947) has the molecular formula C22H36ClFN4O4 and a molecular weight of 475.01 g/mol. Its IUPAC name is N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-5-methylpiperazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-5-methylpiperazine-2-carboxamide
• PubChem CID: 155633947
• Molecular Formula: C22H36ClFN4O4
• Molecular Weight: 475.01 g/mol
• Exact Mass: 474.24
• IUPAC Name: N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-5-methylpiperazine-2-carboxamide
• SMILES: CC1CNC(C(=O)NC23CCC(NC(=O)COC4CCC(Cl)C(F)C4)(CC2)CC3O)CN1
• InChI: InChI=1S/C22H36ClFN4O4/c1-13-10-26-17(11-25-13)20(31)28-22-6-4-21(5-7-22,9-18(22)29)27-19(30)12-32-14-2-3-15(23)16(24)8-14/h13-18,25-26,29H,2-12H2,1H3,(H,27,30)(H,28,31)
• InChIKey: HGXPFMBCUGZLHQ-UHFFFAOYSA-N
• XLogP: 0.50
• TPSA: 111.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.01
LogP ≤ 5	0.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-5-methylpiperazine-2-carboxamide?

The IUPAC name of N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-5-methylpiperazine-2-carboxamide (CID 155633947) is N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-5-methylpiperazine-2-carboxamide.

What is the SMILES notation for N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-5-methylpiperazine-2-carboxamide?

The canonical SMILES for N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-5-methylpiperazine-2-carboxamide is CC1CNC(C(=O)NC23CCC(NC(=O)COC4CCC(Cl)C(F)C4)(CC2)CC3O)CN1.

What is the InChIKey of N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-5-methylpiperazine-2-carboxamide?

The InChIKey is HGXPFMBCUGZLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36ClFN4O4/c1-13-10-26-17(11-25-13)20(31)28-22-6-4-21(5-7-22,9-18(22)29)27-19(30)12-32-14-2-3-15(23)16(24)8-14/h13-18,25-26,29H,2-12H2,1H3,(H,27,30)(H,28,31).

What are the key properties of N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-5-methylpiperazine-2-carboxamide?

N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-5-methylpiperazine-2-carboxamide has a molecular weight of 475.01 g/mol, XLogP of 0.50, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-5-methylpiperazine-2-carboxamide is sourced from PubChem (CID 155633947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).