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

C31H30F3N2O3+ — CID 59226111

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

diphenyl-[5-[[(3R)-3-[4-(trifluoromethyl)phenoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]methanol (PubChem CID 59226111) has the molecular formula C31H30F3N2O3+ and a molecular weight of 535.59 g/mol. Its IUPAC name is diphenyl-[5-[[(3R)-3-[4-(trifluoromethyl)phenoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]methanol.

Molecular Properties

• Compound Name: diphenyl-[5-[[(3R)-3-[4-(trifluoromethyl)phenoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]methanol
• PubChem CID: 59226111
• Molecular Formula: C31H30F3N2O3+
• Molecular Weight: 535.59 g/mol
• Exact Mass: 535.22
• IUPAC Name: diphenyl-[5-[[(3R)-3-[4-(trifluoromethyl)phenoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]methanol
• SMILES: OC(c1ccccc1)(c1ccccc1)c1ncc(C[N+]23CCC(CC2)[C@@H](Oc2ccc(C(F)(F)F)cc2)C3)o1
• InChI: InChI=1S/C31H30F3N2O3/c32-31(33,34)25-11-13-26(14-12-25)38-28-21-36(17-15-22(28)16-18-36)20-27-19-35-29(39-27)30(37,23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-14,19,22,28,37H,15-18,20-21H2/q+1/t22?,28-,36?/m0/s1
• InChIKey: CRGOSRGXPZSAKZ-RLKDHKGHSA-N
• XLogP: 6.17
• TPSA: 55.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.59
LogP ≤ 5	6.17
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 diphenyl-[5-[[(3R)-3-[4-(trifluoromethyl)phenoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]methanol?

The IUPAC name of diphenyl-[5-[[(3R)-3-[4-(trifluoromethyl)phenoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]methanol (CID 59226111) is diphenyl-[5-[[(3R)-3-[4-(trifluoromethyl)phenoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]methanol.

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

The canonical SMILES for diphenyl-[5-[[(3R)-3-[4-(trifluoromethyl)phenoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]methanol is OC(c1ccccc1)(c1ccccc1)c1ncc(C[N+]23CCC(CC2)[C@@H](Oc2ccc(C(F)(F)F)cc2)C3)o1.

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

The InChIKey is CRGOSRGXPZSAKZ-RLKDHKGHSA-N. The full InChI is InChI=1S/C31H30F3N2O3/c32-31(33,34)25-11-13-26(14-12-25)38-28-21-36(17-15-22(28)16-18-36)20-27-19-35-29(39-27)30(37,23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-14,19,22,28,37H,15-18,20-21H2/q+1/t22?,28-,36?/m0/s1.

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

diphenyl-[5-[[(3R)-3-[4-(trifluoromethyl)phenoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]methanol has a molecular weight of 535.59 g/mol, XLogP of 6.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for diphenyl-[5-[[(3R)-3-[4-(trifluoromethyl)phenoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]methanol is sourced from PubChem (CID 59226111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).