2-(4-chloro-3-fluorocyclohexyl)oxy-N-[(3S)-4-[[2-(3-chloro-4-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide

C24H36Cl2F2N2O5 — CID 155640720

About 2-(4-chloro-3-fluorocyclohexyl)oxy-N-[(3S)-4-[[2-(3-chloro-4-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide

2-(4-chloro-3-fluorocyclohexyl)oxy-N-[(3S)-4-[[2-(3-chloro-4-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide (PubChem CID 155640720) has the molecular formula C24H36Cl2F2N2O5 and a molecular weight of 541.46 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorocyclohexyl)oxy-N-[(3S)-4-[[2-(3-chloro-4-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-chloro-3-fluorocyclohexyl)oxy-N-[(3S)-4-[[2-(3-chloro-4-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide
• PubChem CID: 155640720
• Molecular Formula: C24H36Cl2F2N2O5
• Molecular Weight: 541.46 g/mol
• Exact Mass: 540.20
• IUPAC Name: 2-(4-chloro-3-fluorocyclohexyl)oxy-N-[(3S)-4-[[2-(3-chloro-4-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide
• SMILES: O=C(COC1CCC(Cl)C(F)C1)NC12CCC(NC(=O)COC3CCC(F)C(Cl)C3)(CC1)[C@@H](O)C2
• InChI: InChI=1S/C24H36Cl2F2N2O5/c25-16-3-1-15(10-19(16)28)35-12-21(32)29-23-5-7-24(8-6-23,20(31)11-23)30-22(33)13-34-14-2-4-18(27)17(26)9-14/h14-20,31H,1-13H2,(H,29,32)(H,30,33)/t14?,15?,16?,17?,18?,19?,20-,23?,24?/m0/s1
• InChIKey: KUIOLSXPOICSCK-PYGPIJRUSA-N
• XLogP: 3.06
• TPSA: 96.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.46
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	3
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 2-(4-chloro-3-fluorocyclohexyl)oxy-N-[(3S)-4-[[2-(3-chloro-4-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide?

The IUPAC name of 2-(4-chloro-3-fluorocyclohexyl)oxy-N-[(3S)-4-[[2-(3-chloro-4-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide (CID 155640720) is 2-(4-chloro-3-fluorocyclohexyl)oxy-N-[(3S)-4-[[2-(3-chloro-4-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide.

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

The canonical SMILES for 2-(4-chloro-3-fluorocyclohexyl)oxy-N-[(3S)-4-[[2-(3-chloro-4-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide is O=C(COC1CCC(Cl)C(F)C1)NC12CCC(NC(=O)COC3CCC(F)C(Cl)C3)(CC1)[C@@H](O)C2.

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

The InChIKey is KUIOLSXPOICSCK-PYGPIJRUSA-N. The full InChI is InChI=1S/C24H36Cl2F2N2O5/c25-16-3-1-15(10-19(16)28)35-12-21(32)29-23-5-7-24(8-6-23,20(31)11-23)30-22(33)13-34-14-2-4-18(27)17(26)9-14/h14-20,31H,1-13H2,(H,29,32)(H,30,33)/t14?,15?,16?,17?,18?,19?,20-,23?,24?/m0/s1.

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

2-(4-chloro-3-fluorocyclohexyl)oxy-N-[(3S)-4-[[2-(3-chloro-4-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide has a molecular weight of 541.46 g/mol, XLogP of 3.06, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chloro-3-fluorocyclohexyl)oxy-N-[(3S)-4-[[2-(3-chloro-4-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide is sourced from PubChem (CID 155640720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).