[5-[[(3R)-3-(3,4-difluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol;formic acid

C30H30F2N3O4S+ — CID 44816390

About [5-[[(3R)-3-(3,4-difluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol;formic acid

[5-[[(3R)-3-(3,4-difluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol;formic acid (PubChem CID 44816390) has the molecular formula C30H30F2N3O4S+ and a molecular weight of 566.65 g/mol. Its IUPAC name is [5-[[(3R)-3-(3,4-difluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol;formic acid.

Molecular Properties

• Compound Name: [5-[[(3R)-3-(3,4-difluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol;formic acid
• PubChem CID: 44816390
• Molecular Formula: C30H30F2N3O4S+
• Molecular Weight: 566.65 g/mol
• Exact Mass: 566.19
• IUPAC Name: [5-[[(3R)-3-(3,4-difluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol;formic acid
• SMILES: O=CO.OC(c1ccccc1)(c1ccccc1)c1noc(C[N+]23CCC(CC2)[C@@H](Sc2ccc(F)c(F)c2)C3)n1
• InChI: InChI=1S/C29H28F2N3O2S.CH2O2/c30-24-12-11-23(17-25(24)31)37-26-18-34(15-13-20(26)14-16-34)19-27-32-28(33-36-27)29(35,21-7-3-1-4-8-21)22-9-5-2-6-10-22;2-1-3/h1-12,17,20,26,35H,13-16,18-19H2;1H,(H,2,3)/q+1;/t20?,26-,34?;/m0./s1
• InChIKey: PFHUPNIORCAIIV-VEDZBQDOSA-N
• XLogP: 5.23
• TPSA: 96.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.65
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[[(3R)-3-(3,4-difluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol;formic acid?

The IUPAC name of [5-[[(3R)-3-(3,4-difluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol;formic acid (CID 44816390) is [5-[[(3R)-3-(3,4-difluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol;formic acid.

What is the SMILES notation for [5-[[(3R)-3-(3,4-difluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol;formic acid?

The canonical SMILES for [5-[[(3R)-3-(3,4-difluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol;formic acid is O=CO.OC(c1ccccc1)(c1ccccc1)c1noc(C[N+]23CCC(CC2)[C@@H](Sc2ccc(F)c(F)c2)C3)n1.

What is the InChIKey of [5-[[(3R)-3-(3,4-difluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol;formic acid?

The InChIKey is PFHUPNIORCAIIV-VEDZBQDOSA-N. The full InChI is InChI=1S/C29H28F2N3O2S.CH2O2/c30-24-12-11-23(17-25(24)31)37-26-18-34(15-13-20(26)14-16-34)19-27-32-28(33-36-27)29(35,21-7-3-1-4-8-21)22-9-5-2-6-10-22;2-1-3/h1-12,17,20,26,35H,13-16,18-19H2;1H,(H,2,3)/q+1;/t20?,26-,34?;/m0./s1.

What are the key properties of [5-[[(3R)-3-(3,4-difluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol;formic acid?

[5-[[(3R)-3-(3,4-difluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol;formic acid has a molecular weight of 566.65 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[(3R)-3-(3,4-difluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol;formic acid is sourced from PubChem (CID 44816390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).