(R)-cyclohexyl-[5-[[(3R)-3-(3-fluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol

C29H35FN3O2S+ — CID 44815186

About (R)-cyclohexyl-[5-[[(3R)-3-(3-fluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol

(R)-cyclohexyl-[5-[[(3R)-3-(3-fluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol (PubChem CID 44815186) has the molecular formula C29H35FN3O2S+ and a molecular weight of 508.68 g/mol. Its IUPAC name is (R)-cyclohexyl-[5-[[(3R)-3-(3-fluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol.

Molecular Properties

• Compound Name: (R)-cyclohexyl-[5-[[(3R)-3-(3-fluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol
• PubChem CID: 44815186
• Molecular Formula: C29H35FN3O2S+
• Molecular Weight: 508.68 g/mol
• Exact Mass: 508.24
• IUPAC Name: (R)-cyclohexyl-[5-[[(3R)-3-(3-fluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol
• SMILES: O[C@](c1ccccc1)(c1noc(C[N+]23CCC(CC2)[C@@H](Sc2cccc(F)c2)C3)n1)C1CCCCC1
• InChI: InChI=1S/C29H35FN3O2S/c30-24-12-7-13-25(18-24)36-26-19-33(16-14-21(26)15-17-33)20-27-31-28(32-35-27)29(34,22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1,3-4,7-9,12-13,18,21,23,26,34H,2,5-6,10-11,14-17,19-20H2/q+1/t21?,26-,29-,33?/m0/s1
• InChIKey: YIMBMAQFGUDTEL-RYZJMXJLSA-N
• XLogP: 5.93
• TPSA: 59.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.68
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (R)-cyclohexyl-[5-[[(3R)-3-(3-fluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol?

The IUPAC name of (R)-cyclohexyl-[5-[[(3R)-3-(3-fluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol (CID 44815186) is (R)-cyclohexyl-[5-[[(3R)-3-(3-fluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol.

What is the SMILES notation for (R)-cyclohexyl-[5-[[(3R)-3-(3-fluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol?

The canonical SMILES for (R)-cyclohexyl-[5-[[(3R)-3-(3-fluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol is O[C@](c1ccccc1)(c1noc(C[N+]23CCC(CC2)[C@@H](Sc2cccc(F)c2)C3)n1)C1CCCCC1.

What is the InChIKey of (R)-cyclohexyl-[5-[[(3R)-3-(3-fluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol?

The InChIKey is YIMBMAQFGUDTEL-RYZJMXJLSA-N. The full InChI is InChI=1S/C29H35FN3O2S/c30-24-12-7-13-25(18-24)36-26-19-33(16-14-21(26)15-17-33)20-27-31-28(32-35-27)29(34,22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1,3-4,7-9,12-13,18,21,23,26,34H,2,5-6,10-11,14-17,19-20H2/q+1/t21?,26-,29-,33?/m0/s1.

What are the key properties of (R)-cyclohexyl-[5-[[(3R)-3-(3-fluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol?

(R)-cyclohexyl-[5-[[(3R)-3-(3-fluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol has a molecular weight of 508.68 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (R)-cyclohexyl-[5-[[(3R)-3-(3-fluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-phenylmethanol is sourced from PubChem (CID 44815186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).