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

C29H28F2N3O2S+ — CID 44816391

IUPAC[5-[[(3R)-3-(3,4-difluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol
SMILESOC(c1ccccc1)(c1ccccc1)c1noc(C[N+]23CCC(CC2)[C@@H](Sc2ccc(F)c(F)c2)C3)n1
InChIInChI=1S/C29H28F2N3O2S/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/h1-12,17,20,26,35H,13-16,18-19H2/q+1/t20?,26-,34?/m0/s1
InChIKeyBNBPLAWSGUWCIE-XBKXAXKPSA-N
MW520.63 g/mol
LogP5.53
Rot. Bonds7

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

[5-[[(3R)-3-(3,4-difluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol (PubChem CID 44816391) has the molecular formula C29H28F2N3O2S+ and a molecular weight of 520.63 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.

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
PubChem CID44816391
Molecular FormulaC29H28F2N3O2S+
Molecular Weight520.63 g/mol
Exact Mass520.19
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
SMILESOC(c1ccccc1)(c1ccccc1)c1noc(C[N+]23CCC(CC2)[C@@H](Sc2ccc(F)c(F)c2)C3)n1
InChIInChI=1S/C29H28F2N3O2S/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/h1-12,17,20,26,35H,13-16,18-19H2/q+1/t20?,26-,34?/m0/s1
InChIKeyBNBPLAWSGUWCIE-XBKXAXKPSA-N
XLogP5.53
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.63
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [5-[[(3R)-3-(3,4-difluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol?
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 (CID 44816391) is [5-[[(3R)-3-(3,4-difluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol.
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?
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 is 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?
The InChIKey is BNBPLAWSGUWCIE-XBKXAXKPSA-N. The full InChI is InChI=1S/C29H28F2N3O2S/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/h1-12,17,20,26,35H,13-16,18-19H2/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?
[5-[[(3R)-3-(3,4-difluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-diphenylmethanol has a molecular weight of 520.63 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 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 is sourced from PubChem (CID 44816391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).