(R)-cyclohexyl-phenyl-[5-[[(3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]methanol

C32H38F3N2O3+ — CID 59226137

About (R)-cyclohexyl-phenyl-[5-[[(3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]methanol

(R)-cyclohexyl-phenyl-[5-[[(3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]methanol (PubChem CID 59226137) has the molecular formula C32H38F3N2O3+ and a molecular weight of 555.66 g/mol. Its IUPAC name is (R)-cyclohexyl-phenyl-[5-[[(3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]methanol.

Molecular Properties

• Compound Name: (R)-cyclohexyl-phenyl-[5-[[(3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]methanol
• PubChem CID: 59226137
• Molecular Formula: C32H38F3N2O3+
• Molecular Weight: 555.66 g/mol
• Exact Mass: 555.28
• IUPAC Name: (R)-cyclohexyl-phenyl-[5-[[(3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]methanol
• SMILES: O[C@](c1ccccc1)(c1ncc(C[N+]23CCC(CC2)[C@@H](OCc2ccc(C(F)(F)F)cc2)C3)o1)C1CCCCC1
• InChI: InChI=1S/C32H38F3N2O3/c33-32(34,35)27-13-11-23(12-14-27)22-39-29-21-37(17-15-24(29)16-18-37)20-28-19-36-30(40-28)31(38,25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1,3-4,7-8,11-14,19,24,26,29,38H,2,5-6,9-10,15-18,20-22H2/q+1/t24?,29-,31-,37?/m0/s1
• InChIKey: VQLHHZVVQAOJNW-BIILXXQWSA-N
• XLogP: 6.84
• TPSA: 55.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.66
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (R)-cyclohexyl-phenyl-[5-[[(3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]methanol?

The IUPAC name of (R)-cyclohexyl-phenyl-[5-[[(3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]methanol (CID 59226137) is (R)-cyclohexyl-phenyl-[5-[[(3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]methanol.

What is the SMILES notation for (R)-cyclohexyl-phenyl-[5-[[(3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]methanol?

The canonical SMILES for (R)-cyclohexyl-phenyl-[5-[[(3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]methanol is O[C@](c1ccccc1)(c1ncc(C[N+]23CCC(CC2)[C@@H](OCc2ccc(C(F)(F)F)cc2)C3)o1)C1CCCCC1.

What is the InChIKey of (R)-cyclohexyl-phenyl-[5-[[(3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]methanol?

The InChIKey is VQLHHZVVQAOJNW-BIILXXQWSA-N. The full InChI is InChI=1S/C32H38F3N2O3/c33-32(34,35)27-13-11-23(12-14-27)22-39-29-21-37(17-15-24(29)16-18-37)20-28-19-36-30(40-28)31(38,25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1,3-4,7-8,11-14,19,24,26,29,38H,2,5-6,9-10,15-18,20-22H2/q+1/t24?,29-,31-,37?/m0/s1.

What are the key properties of (R)-cyclohexyl-phenyl-[5-[[(3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]methanol?

(R)-cyclohexyl-phenyl-[5-[[(3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]methanol has a molecular weight of 555.66 g/mol, XLogP of 6.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (R)-cyclohexyl-phenyl-[5-[[(3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]methanol is sourced from PubChem (CID 59226137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).