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

C31H30F3N2O3+ — CID 59226155

IUPACdiphenyl-[5-[[(3R)-3-[3-(trifluoromethyl)phenoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]methanol
SMILESOC(c1ccccc1)(c1ccccc1)c1ncc(C[N+]23CCC(CC2)[C@@H](Oc2cccc(C(F)(F)F)c2)C3)o1
InChIInChI=1S/C31H30F3N2O3/c32-31(33,34)25-12-7-13-26(18-25)38-28-21-36(16-14-22(28)15-17-36)20-27-19-35-29(39-27)30(37,23-8-3-1-4-9-23)24-10-5-2-6-11-24/h1-13,18-19,22,28,37H,14-17,20-21H2/q+1/t22?,28-,36?/m0/s1
InChIKeyHINPHWGXFAKZPP-RLKDHKGHSA-N
MW535.59 g/mol
LogP6.17
Rot. Bonds7

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

diphenyl-[5-[[(3R)-3-[3-(trifluoromethyl)phenoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]methanol (PubChem CID 59226155) has the molecular formula C31H30F3N2O3+ and a molecular weight of 535.59 g/mol. Its IUPAC name is diphenyl-[5-[[(3R)-3-[3-(trifluoromethyl)phenoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]methanol.

Molecular Properties

Compound Namediphenyl-[5-[[(3R)-3-[3-(trifluoromethyl)phenoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]methanol
PubChem CID59226155
Molecular FormulaC31H30F3N2O3+
Molecular Weight535.59 g/mol
Exact Mass535.22
IUPAC Namediphenyl-[5-[[(3R)-3-[3-(trifluoromethyl)phenoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]methanol
SMILESOC(c1ccccc1)(c1ccccc1)c1ncc(C[N+]23CCC(CC2)[C@@H](Oc2cccc(C(F)(F)F)c2)C3)o1
InChIInChI=1S/C31H30F3N2O3/c32-31(33,34)25-12-7-13-26(18-25)38-28-21-36(16-14-22(28)15-17-36)20-27-19-35-29(39-27)30(37,23-8-3-1-4-9-23)24-10-5-2-6-11-24/h1-13,18-19,22,28,37H,14-17,20-21H2/q+1/t22?,28-,36?/m0/s1
InChIKeyHINPHWGXFAKZPP-RLKDHKGHSA-N
XLogP6.17
TPSA55.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.59
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diphenyl-[5-[[(3R)-3-[3-(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-[3-(trifluoromethyl)phenoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]methanol (CID 59226155) is diphenyl-[5-[[(3R)-3-[3-(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-[3-(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-[3-(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](Oc2cccc(C(F)(F)F)c2)C3)o1.
What is the InChIKey of diphenyl-[5-[[(3R)-3-[3-(trifluoromethyl)phenoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]methanol?
The InChIKey is HINPHWGXFAKZPP-RLKDHKGHSA-N. The full InChI is InChI=1S/C31H30F3N2O3/c32-31(33,34)25-12-7-13-26(18-25)38-28-21-36(16-14-22(28)15-17-36)20-27-19-35-29(39-27)30(37,23-8-3-1-4-9-23)24-10-5-2-6-11-24/h1-13,18-19,22,28,37H,14-17,20-21H2/q+1/t22?,28-,36?/m0/s1.
What are the key properties of diphenyl-[5-[[(3R)-3-[3-(trifluoromethyl)phenoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]methanol?
diphenyl-[5-[[(3R)-3-[3-(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-[3-(trifluoromethyl)phenoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]methanol is sourced from PubChem (CID 59226155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).