[(2R)-2-hydroxy-2-methyl-3-[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]propyl] methanesulfonate

C23H28F3NO7S — CID 53345567

About [(2R)-2-hydroxy-2-methyl-3-[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]propyl] methanesulfonate

[(2R)-2-hydroxy-2-methyl-3-[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]propyl] methanesulfonate (PubChem CID 53345567) has the molecular formula C23H28F3NO7S and a molecular weight of 519.54 g/mol. Its IUPAC name is [(2R)-2-hydroxy-2-methyl-3-[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]propyl] methanesulfonate.

Molecular Properties

• Compound Name: [(2R)-2-hydroxy-2-methyl-3-[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]propyl] methanesulfonate
• PubChem CID: 53345567
• Molecular Formula: C23H28F3NO7S
• Molecular Weight: 519.54 g/mol
• Exact Mass: 519.15
• IUPAC Name: [(2R)-2-hydroxy-2-methyl-3-[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]propyl] methanesulfonate
• SMILES: C[C@@](O)(COc1ccc(N2CCC(Oc3ccc(OC(F)(F)F)cc3)CC2)cc1)COS(C)(=O)=O
• InChI: InChI=1S/C23H28F3NO7S/c1-22(28,16-32-35(2,29)30)15-31-18-5-3-17(4-6-18)27-13-11-20(12-14-27)33-19-7-9-21(10-8-19)34-23(24,25)26/h3-10,20,28H,11-16H2,1-2H3/t22-/m1/s1
• InChIKey: HEJCDRUMPOHHQG-JOCHJYFZSA-N
• XLogP: 3.74
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.54
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hydroxy-2-methyl-3-[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]propyl] methanesulfonate?

The IUPAC name of [(2R)-2-hydroxy-2-methyl-3-[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]propyl] methanesulfonate (CID 53345567) is [(2R)-2-hydroxy-2-methyl-3-[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]propyl] methanesulfonate.

What is the SMILES notation for [(2R)-2-hydroxy-2-methyl-3-[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]propyl] methanesulfonate?

The canonical SMILES for [(2R)-2-hydroxy-2-methyl-3-[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]propyl] methanesulfonate is C[C@@](O)(COc1ccc(N2CCC(Oc3ccc(OC(F)(F)F)cc3)CC2)cc1)COS(C)(=O)=O.

What is the InChIKey of [(2R)-2-hydroxy-2-methyl-3-[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]propyl] methanesulfonate?

The InChIKey is HEJCDRUMPOHHQG-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H28F3NO7S/c1-22(28,16-32-35(2,29)30)15-31-18-5-3-17(4-6-18)27-13-11-20(12-14-27)33-19-7-9-21(10-8-19)34-23(24,25)26/h3-10,20,28H,11-16H2,1-2H3/t22-/m1/s1.

What are the key properties of [(2R)-2-hydroxy-2-methyl-3-[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]propyl] methanesulfonate?

[(2R)-2-hydroxy-2-methyl-3-[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]propyl] methanesulfonate has a molecular weight of 519.54 g/mol, XLogP of 3.74, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-hydroxy-2-methyl-3-[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]propyl] methanesulfonate is sourced from PubChem (CID 53345567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).