4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[(5-methylpiperazin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide

C23H38ClFN4O3 — CID 162498820

About 4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[(5-methylpiperazin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide

4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[(5-methylpiperazin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide (PubChem CID 162498820) has the molecular formula C23H38ClFN4O3 and a molecular weight of 473.03 g/mol. Its IUPAC name is 4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[(5-methylpiperazin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[(5-methylpiperazin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide
• PubChem CID: 162498820
• Molecular Formula: C23H38ClFN4O3
• Molecular Weight: 473.03 g/mol
• Exact Mass: 472.26
• IUPAC Name: 4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[(5-methylpiperazin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide
• SMILES: CC1CNC(CNC(=O)C23CCC(NC(=O)COC4CCC(Cl)C(F)C4)(CC2)CC3)CN1
• InChI: InChI=1S/C23H38ClFN4O3/c1-15-11-27-16(12-26-15)13-28-21(31)22-4-7-23(8-5-22,9-6-22)29-20(30)14-32-17-2-3-18(24)19(25)10-17/h15-19,26-27H,2-14H2,1H3,(H,28,31)(H,29,30)
• InChIKey: KEZFWLOUDFLGSL-UHFFFAOYSA-N
• XLogP: 1.78
• TPSA: 91.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.03
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[(5-methylpiperazin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide?

The IUPAC name of 4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[(5-methylpiperazin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide (CID 162498820) is 4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[(5-methylpiperazin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide.

What is the SMILES notation for 4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[(5-methylpiperazin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide?

The canonical SMILES for 4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[(5-methylpiperazin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide is CC1CNC(CNC(=O)C23CCC(NC(=O)COC4CCC(Cl)C(F)C4)(CC2)CC3)CN1.

What is the InChIKey of 4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[(5-methylpiperazin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide?

The InChIKey is KEZFWLOUDFLGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38ClFN4O3/c1-15-11-27-16(12-26-15)13-28-21(31)22-4-7-23(8-5-22,9-6-22)29-20(30)14-32-17-2-3-18(24)19(25)10-17/h15-19,26-27H,2-14H2,1H3,(H,28,31)(H,29,30).

What are the key properties of 4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[(5-methylpiperazin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide?

4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[(5-methylpiperazin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide has a molecular weight of 473.03 g/mol, XLogP of 1.78, 7 rotatable bonds, 4 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]-N-[(5-methylpiperazin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide is sourced from PubChem (CID 162498820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).