N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-6-morpholin-4-ylpiperidine-2-carboxamide

C26H42ClFN4O5 — CID 153250879

About N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-6-morpholin-4-ylpiperidine-2-carboxamide

N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-6-morpholin-4-ylpiperidine-2-carboxamide (PubChem CID 153250879) has the molecular formula C26H42ClFN4O5 and a molecular weight of 545.10 g/mol. Its IUPAC name is N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-6-morpholin-4-ylpiperidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-6-morpholin-4-ylpiperidine-2-carboxamide
• PubChem CID: 153250879
• Molecular Formula: C26H42ClFN4O5
• Molecular Weight: 545.10 g/mol
• Exact Mass: 544.28
• IUPAC Name: N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-6-morpholin-4-ylpiperidine-2-carboxamide
• SMILES: O=C(COC1CCC(Cl)C(F)C1)NC12CCC(NC(=O)C3CCCC(N4CCOCC4)N3)(CC1)CC2O
• InChI: InChI=1S/C26H42ClFN4O5/c27-18-5-4-17(14-19(18)28)37-16-23(34)30-26-8-6-25(7-9-26,15-21(26)33)31-24(35)20-2-1-3-22(29-20)32-10-12-36-13-11-32/h17-22,29,33H,1-16H2,(H,30,34)(H,31,35)
• InChIKey: FFSDPRKKIBNTFY-UHFFFAOYSA-N
• XLogP: 1.35
• TPSA: 112.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.10
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-6-morpholin-4-ylpiperidine-2-carboxamide?

The IUPAC name of N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-6-morpholin-4-ylpiperidine-2-carboxamide (CID 153250879) is N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-6-morpholin-4-ylpiperidine-2-carboxamide.

What is the SMILES notation for N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-6-morpholin-4-ylpiperidine-2-carboxamide?

The canonical SMILES for N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-6-morpholin-4-ylpiperidine-2-carboxamide is O=C(COC1CCC(Cl)C(F)C1)NC12CCC(NC(=O)C3CCCC(N4CCOCC4)N3)(CC1)CC2O.

What is the InChIKey of N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-6-morpholin-4-ylpiperidine-2-carboxamide?

The InChIKey is FFSDPRKKIBNTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42ClFN4O5/c27-18-5-4-17(14-19(18)28)37-16-23(34)30-26-8-6-25(7-9-26,15-21(26)33)31-24(35)20-2-1-3-22(29-20)32-10-12-36-13-11-32/h17-22,29,33H,1-16H2,(H,30,34)(H,31,35).

What are the key properties of N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-6-morpholin-4-ylpiperidine-2-carboxamide?

N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-6-morpholin-4-ylpiperidine-2-carboxamide has a molecular weight of 545.10 g/mol, XLogP of 1.35, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-6-morpholin-4-ylpiperidine-2-carboxamide is sourced from PubChem (CID 153250879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).