2-(4-chloro-3-fluorocyclohexyl)oxy-N-[(1R,3S,4S)-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.1]heptanyl]acetamide

C23H34Cl2F2N2O5 — CID 155640689

About 2-(4-chloro-3-fluorocyclohexyl)oxy-N-[(1R,3S,4S)-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.1]heptanyl]acetamide

2-(4-chloro-3-fluorocyclohexyl)oxy-N-[(1R,3S,4S)-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.1]heptanyl]acetamide (PubChem CID 155640689) has the molecular formula C23H34Cl2F2N2O5 and a molecular weight of 527.44 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorocyclohexyl)oxy-N-[(1R,3S,4S)-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.1]heptanyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-chloro-3-fluorocyclohexyl)oxy-N-[(1R,3S,4S)-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.1]heptanyl]acetamide
• PubChem CID: 155640689
• Molecular Formula: C23H34Cl2F2N2O5
• Molecular Weight: 527.44 g/mol
• Exact Mass: 526.18
• IUPAC Name: 2-(4-chloro-3-fluorocyclohexyl)oxy-N-[(1R,3S,4S)-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.1]heptanyl]acetamide
• SMILES: O=C(COC1CCC(Cl)C(F)C1)N[C@]12CC[C@](NC(=O)COC3CCC(Cl)C(F)C3)(C1)[C@@H](O)C2
• InChI: InChI=1S/C23H34Cl2F2N2O5/c24-15-3-1-13(7-17(15)26)33-10-20(31)28-22-5-6-23(12-22,19(30)9-22)29-21(32)11-34-14-2-4-16(25)18(27)8-14/h13-19,30H,1-12H2,(H,28,31)(H,29,32)/t13?,14?,15?,16?,17?,18?,19-,22-,23-/m0/s1
• InChIKey: ZRKVEEMVLDGWSL-CSOUNMJWSA-N
• XLogP: 2.67
• TPSA: 96.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.44
LogP ≤ 5	2.67
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-[(1R,3S,4S)-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.1]heptanyl]acetamide?

The IUPAC name of 2-(4-chloro-3-fluorocyclohexyl)oxy-N-[(1R,3S,4S)-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.1]heptanyl]acetamide (CID 155640689) is 2-(4-chloro-3-fluorocyclohexyl)oxy-N-[(1R,3S,4S)-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.1]heptanyl]acetamide.

What is the SMILES notation for 2-(4-chloro-3-fluorocyclohexyl)oxy-N-[(1R,3S,4S)-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.1]heptanyl]acetamide?

The canonical SMILES for 2-(4-chloro-3-fluorocyclohexyl)oxy-N-[(1R,3S,4S)-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.1]heptanyl]acetamide is O=C(COC1CCC(Cl)C(F)C1)N[C@]12CC[C@](NC(=O)COC3CCC(Cl)C(F)C3)(C1)[C@@H](O)C2.

What is the InChIKey of 2-(4-chloro-3-fluorocyclohexyl)oxy-N-[(1R,3S,4S)-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.1]heptanyl]acetamide?

The InChIKey is ZRKVEEMVLDGWSL-CSOUNMJWSA-N. The full InChI is InChI=1S/C23H34Cl2F2N2O5/c24-15-3-1-13(7-17(15)26)33-10-20(31)28-22-5-6-23(12-22,19(30)9-22)29-21(32)11-34-14-2-4-16(25)18(27)8-14/h13-19,30H,1-12H2,(H,28,31)(H,29,32)/t13?,14?,15?,16?,17?,18?,19-,22-,23-/m0/s1.

What are the key properties of 2-(4-chloro-3-fluorocyclohexyl)oxy-N-[(1R,3S,4S)-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.1]heptanyl]acetamide?

2-(4-chloro-3-fluorocyclohexyl)oxy-N-[(1R,3S,4S)-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.1]heptanyl]acetamide has a molecular weight of 527.44 g/mol, XLogP of 2.67, 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-[(1R,3S,4S)-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.1]heptanyl]acetamide is sourced from PubChem (CID 155640689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).