4-[[2-(4-chloro-3-fluorophenoxy)-1-hydroxyethyl]amino]-2-hydroxy-N-[(4-methylpiperidin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide

C24H35ClFN3O4 — CID 167012540

About 4-[[2-(4-chloro-3-fluorophenoxy)-1-hydroxyethyl]amino]-2-hydroxy-N-[(4-methylpiperidin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide

4-[[2-(4-chloro-3-fluorophenoxy)-1-hydroxyethyl]amino]-2-hydroxy-N-[(4-methylpiperidin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide (PubChem CID 167012540) has the molecular formula C24H35ClFN3O4 and a molecular weight of 484.01 g/mol. Its IUPAC name is 4-[[2-(4-chloro-3-fluorophenoxy)-1-hydroxyethyl]amino]-2-hydroxy-N-[(4-methylpiperidin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[[2-(4-chloro-3-fluorophenoxy)-1-hydroxyethyl]amino]-2-hydroxy-N-[(4-methylpiperidin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide
• PubChem CID: 167012540
• Molecular Formula: C24H35ClFN3O4
• Molecular Weight: 484.01 g/mol
• Exact Mass: 483.23
• IUPAC Name: 4-[[2-(4-chloro-3-fluorophenoxy)-1-hydroxyethyl]amino]-2-hydroxy-N-[(4-methylpiperidin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide
• SMILES: CC1CCNC(CNC(=O)C23CCC(NC(O)COc4ccc(Cl)c(F)c4)(CC2)CC3O)C1
• InChI: InChI=1S/C24H35ClFN3O4/c1-15-4-9-27-16(10-15)13-28-22(32)24-7-5-23(6-8-24,12-20(24)30)29-21(31)14-33-17-2-3-18(25)19(26)11-17/h2-3,11,15-16,20-21,27,29-31H,4-10,12-14H2,1H3,(H,28,32)
• InChIKey: BZYRESSCBDXLSH-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 102.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.01
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-chloro-3-fluorophenoxy)-1-hydroxyethyl]amino]-2-hydroxy-N-[(4-methylpiperidin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide?

The IUPAC name of 4-[[2-(4-chloro-3-fluorophenoxy)-1-hydroxyethyl]amino]-2-hydroxy-N-[(4-methylpiperidin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide (CID 167012540) is 4-[[2-(4-chloro-3-fluorophenoxy)-1-hydroxyethyl]amino]-2-hydroxy-N-[(4-methylpiperidin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide.

What is the SMILES notation for 4-[[2-(4-chloro-3-fluorophenoxy)-1-hydroxyethyl]amino]-2-hydroxy-N-[(4-methylpiperidin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide?

The canonical SMILES for 4-[[2-(4-chloro-3-fluorophenoxy)-1-hydroxyethyl]amino]-2-hydroxy-N-[(4-methylpiperidin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide is CC1CCNC(CNC(=O)C23CCC(NC(O)COc4ccc(Cl)c(F)c4)(CC2)CC3O)C1.

What is the InChIKey of 4-[[2-(4-chloro-3-fluorophenoxy)-1-hydroxyethyl]amino]-2-hydroxy-N-[(4-methylpiperidin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide?

The InChIKey is BZYRESSCBDXLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35ClFN3O4/c1-15-4-9-27-16(10-15)13-28-22(32)24-7-5-23(6-8-24,12-20(24)30)29-21(31)14-33-17-2-3-18(25)19(26)11-17/h2-3,11,15-16,20-21,27,29-31H,4-10,12-14H2,1H3,(H,28,32).

What are the key properties of 4-[[2-(4-chloro-3-fluorophenoxy)-1-hydroxyethyl]amino]-2-hydroxy-N-[(4-methylpiperidin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide?

4-[[2-(4-chloro-3-fluorophenoxy)-1-hydroxyethyl]amino]-2-hydroxy-N-[(4-methylpiperidin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide has a molecular weight of 484.01 g/mol, XLogP of 2.33, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(4-chloro-3-fluorophenoxy)-1-hydroxyethyl]amino]-2-hydroxy-N-[(4-methylpiperidin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide is sourced from PubChem (CID 167012540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).