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

C30H29F2N2O2S+ — CID 59226112

IUPAC[5-[[(3R)-3-(3,4-difluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol
SMILESOC(c1ccccc1)(c1ccccc1)c1ncc(C[N+]23CCC(CC2)[C@@H](Sc2ccc(F)c(F)c2)C3)o1
InChIInChI=1S/C30H29F2N2O2S/c31-26-12-11-25(17-27(26)32)37-28-20-34(15-13-21(28)14-16-34)19-24-18-33-29(36-24)30(35,22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-12,17-18,21,28,35H,13-16,19-20H2/q+1/t21?,28-,34?/m0/s1
InChIKeyPWMJYUSAYGONBM-PSAYJESBSA-N
MW519.64 g/mol
LogP6.14
Rot. Bonds7

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

[5-[[(3R)-3-(3,4-difluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol (PubChem CID 59226112) has the molecular formula C30H29F2N2O2S+ and a molecular weight of 519.64 g/mol. Its IUPAC name is [5-[[(3R)-3-(3,4-difluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol.

Molecular Properties

Compound Name[5-[[(3R)-3-(3,4-difluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol
PubChem CID59226112
Molecular FormulaC30H29F2N2O2S+
Molecular Weight519.64 g/mol
Exact Mass519.19
IUPAC Name[5-[[(3R)-3-(3,4-difluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol
SMILESOC(c1ccccc1)(c1ccccc1)c1ncc(C[N+]23CCC(CC2)[C@@H](Sc2ccc(F)c(F)c2)C3)o1
InChIInChI=1S/C30H29F2N2O2S/c31-26-12-11-25(17-27(26)32)37-28-20-34(15-13-21(28)14-16-34)19-24-18-33-29(36-24)30(35,22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-12,17-18,21,28,35H,13-16,19-20H2/q+1/t21?,28-,34?/m0/s1
InChIKeyPWMJYUSAYGONBM-PSAYJESBSA-N
XLogP6.14
TPSA46.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.64
LogP ≤ 56.14
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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Related Compounds

(R)-cyclohexyl-[5-[[(3R)-3-[(4-fluorophenyl)methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol
CID 25003459
(R)-cyclohexyl-[5-[[(3R)-3-[(3-fluorophenyl)methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol
CID 25003463
(R)-cyclohexyl-[5-[[(3R)-3-[(2-fluorophenyl)methoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol
CID 25004171
(R)-cyclohexyl-[5-[[(3R)-3-(4-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol
CID 25004179
(R)-cyclohexyl-[5-[[(3R)-3-(3-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol
CID 25004519
(R)-cyclohexyl-[5-[[3-[(4-fluorophenoxy)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol
CID 25004521
(R)-cyclohexyl-[5-[[3-[(3-fluorophenoxy)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol
CID 25004525
[5-[[3-[(3-Fluorophenoxy)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol
CID 25004852
[5-[[(3R)-3-(3-fluorophenoxy)-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol
CID 25004854
[5-[[(3R)-3-(3-fluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol
CID 25005557
(R)-cyclohexyl-[5-[[(3R)-3-(3-fluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol
CID 25005919
(R)-cyclohexyl-[5-[[(3S)-3-[(4-fluorophenyl)sulfanylmethyl]-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-phenylmethanol
CID 25005921

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]-1,3-oxazol-2-yl]-diphenylmethanol?
The IUPAC name of [5-[[(3R)-3-(3,4-difluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol (CID 59226112) is [5-[[(3R)-3-(3,4-difluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol.
What is the SMILES notation for [5-[[(3R)-3-(3,4-difluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol?
The canonical SMILES for [5-[[(3R)-3-(3,4-difluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol is OC(c1ccccc1)(c1ccccc1)c1ncc(C[N+]23CCC(CC2)[C@@H](Sc2ccc(F)c(F)c2)C3)o1.
What is the InChIKey of [5-[[(3R)-3-(3,4-difluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol?
The InChIKey is PWMJYUSAYGONBM-PSAYJESBSA-N. The full InChI is InChI=1S/C30H29F2N2O2S/c31-26-12-11-25(17-27(26)32)37-28-20-34(15-13-21(28)14-16-34)19-24-18-33-29(36-24)30(35,22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-12,17-18,21,28,35H,13-16,19-20H2/q+1/t21?,28-,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]-1,3-oxazol-2-yl]-diphenylmethanol?
[5-[[(3R)-3-(3,4-difluorophenyl)sulfanyl-1-azoniabicyclo[2.2.2]octan-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol has a molecular weight of 519.64 g/mol, XLogP of 6.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 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]-1,3-oxazol-2-yl]-diphenylmethanol is sourced from PubChem (CID 59226112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).