2-(4-chloro-3-fluorocyclohexyl)oxy-N-[(2S)-4-[5-(4-chloro-3-fluorocyclohexyl)pyrazolidin-1-yl]-2-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide

C25H39Cl2F2N3O3 — CID 162453936

About 2-(4-chloro-3-fluorocyclohexyl)oxy-N-[(2S)-4-[5-(4-chloro-3-fluorocyclohexyl)pyrazolidin-1-yl]-2-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide

2-(4-chloro-3-fluorocyclohexyl)oxy-N-[(2S)-4-[5-(4-chloro-3-fluorocyclohexyl)pyrazolidin-1-yl]-2-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide (PubChem CID 162453936) has the molecular formula C25H39Cl2F2N3O3 and a molecular weight of 538.51 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorocyclohexyl)oxy-N-[(2S)-4-[5-(4-chloro-3-fluorocyclohexyl)pyrazolidin-1-yl]-2-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-chloro-3-fluorocyclohexyl)oxy-N-[(2S)-4-[5-(4-chloro-3-fluorocyclohexyl)pyrazolidin-1-yl]-2-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide
• PubChem CID: 162453936
• Molecular Formula: C25H39Cl2F2N3O3
• Molecular Weight: 538.51 g/mol
• Exact Mass: 537.23
• IUPAC Name: 2-(4-chloro-3-fluorocyclohexyl)oxy-N-[(2S)-4-[5-(4-chloro-3-fluorocyclohexyl)pyrazolidin-1-yl]-2-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide
• SMILES: O=C(COC1CCC(Cl)C(F)C1)NC12CCC(N3NCCC3C3CCC(Cl)C(F)C3)(CC1)C[C@@H]2O
• InChI: InChI=1S/C25H39Cl2F2N3O3/c26-17-3-1-15(11-19(17)28)21-5-10-30-32(21)24-6-8-25(9-7-24,22(33)13-24)31-23(34)14-35-16-2-4-18(27)20(29)12-16/h15-22,30,33H,1-14H2,(H,31,34)/t15?,16?,17?,18?,19?,20?,21?,22-,24?,25?/m0/s1
• InChIKey: XMYKNTNVBVWQKG-GVSGAIJPSA-N
• XLogP: 3.76
• TPSA: 73.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.51
LogP ≤ 5	3.76
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-[(2S)-4-[5-(4-chloro-3-fluorocyclohexyl)pyrazolidin-1-yl]-2-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide?

The IUPAC name of 2-(4-chloro-3-fluorocyclohexyl)oxy-N-[(2S)-4-[5-(4-chloro-3-fluorocyclohexyl)pyrazolidin-1-yl]-2-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide (CID 162453936) is 2-(4-chloro-3-fluorocyclohexyl)oxy-N-[(2S)-4-[5-(4-chloro-3-fluorocyclohexyl)pyrazolidin-1-yl]-2-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide.

What is the SMILES notation for 2-(4-chloro-3-fluorocyclohexyl)oxy-N-[(2S)-4-[5-(4-chloro-3-fluorocyclohexyl)pyrazolidin-1-yl]-2-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide?

The canonical SMILES for 2-(4-chloro-3-fluorocyclohexyl)oxy-N-[(2S)-4-[5-(4-chloro-3-fluorocyclohexyl)pyrazolidin-1-yl]-2-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide is O=C(COC1CCC(Cl)C(F)C1)NC12CCC(N3NCCC3C3CCC(Cl)C(F)C3)(CC1)C[C@@H]2O.

What is the InChIKey of 2-(4-chloro-3-fluorocyclohexyl)oxy-N-[(2S)-4-[5-(4-chloro-3-fluorocyclohexyl)pyrazolidin-1-yl]-2-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide?

The InChIKey is XMYKNTNVBVWQKG-GVSGAIJPSA-N. The full InChI is InChI=1S/C25H39Cl2F2N3O3/c26-17-3-1-15(11-19(17)28)21-5-10-30-32(21)24-6-8-25(9-7-24,22(33)13-24)31-23(34)14-35-16-2-4-18(27)20(29)12-16/h15-22,30,33H,1-14H2,(H,31,34)/t15?,16?,17?,18?,19?,20?,21?,22-,24?,25?/m0/s1.

What are the key properties of 2-(4-chloro-3-fluorocyclohexyl)oxy-N-[(2S)-4-[5-(4-chloro-3-fluorocyclohexyl)pyrazolidin-1-yl]-2-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide?

2-(4-chloro-3-fluorocyclohexyl)oxy-N-[(2S)-4-[5-(4-chloro-3-fluorocyclohexyl)pyrazolidin-1-yl]-2-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide has a molecular weight of 538.51 g/mol, XLogP of 3.76, 6 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-[(2S)-4-[5-(4-chloro-3-fluorocyclohexyl)pyrazolidin-1-yl]-2-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide is sourced from PubChem (CID 162453936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).