[4-[(3,5-dimethylphenyl)sulfanylmethyl]phenyl]-[3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone

C30H30F3NO2S — CID 46083751

IUPAC[4-[(3,5-dimethylphenyl)sulfanylmethyl]phenyl]-[3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESCc1cc(C)cc(SCc2ccc(C(=O)N3C4CCC3CC(Oc3cccc(C(F)(F)F)c3)C4)cc2)c1
InChIInChI=1S/C30H30F3NO2S/c1-19-12-20(2)14-28(13-19)37-18-21-6-8-22(9-7-21)29(35)34-24-10-11-25(34)17-27(16-24)36-26-5-3-4-23(15-26)30(31,32)33/h3-9,12-15,24-25,27H,10-11,16-18H2,1-2H3
InChIKeySSUHJLJSIVQCST-UHFFFAOYSA-N
MW525.64 g/mol
LogP7.83
Rot. Bonds6

About [4-[(3,5-dimethylphenyl)sulfanylmethyl]phenyl]-[3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone

[4-[(3,5-dimethylphenyl)sulfanylmethyl]phenyl]-[3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 46083751) has the molecular formula C30H30F3NO2S and a molecular weight of 525.64 g/mol. Its IUPAC name is [4-[(3,5-dimethylphenyl)sulfanylmethyl]phenyl]-[3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Name[4-[(3,5-dimethylphenyl)sulfanylmethyl]phenyl]-[3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID46083751
Molecular FormulaC30H30F3NO2S
Molecular Weight525.64 g/mol
Exact Mass525.19
IUPAC Name[4-[(3,5-dimethylphenyl)sulfanylmethyl]phenyl]-[3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESCc1cc(C)cc(SCc2ccc(C(=O)N3C4CCC3CC(Oc3cccc(C(F)(F)F)c3)C4)cc2)c1
InChIInChI=1S/C30H30F3NO2S/c1-19-12-20(2)14-28(13-19)37-18-21-6-8-22(9-7-21)29(35)34-24-10-11-25(34)17-27(16-24)36-26-5-3-4-23(15-26)30(31,32)33/h3-9,12-15,24-25,27H,10-11,16-18H2,1-2H3
InChIKeySSUHJLJSIVQCST-UHFFFAOYSA-N
XLogP7.83
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.64
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[(3,5-dimethylphenyl)sulfanylmethyl]phenyl]-[3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of [4-[(3,5-dimethylphenyl)sulfanylmethyl]phenyl]-[3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone (CID 46083751) is [4-[(3,5-dimethylphenyl)sulfanylmethyl]phenyl]-[3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for [4-[(3,5-dimethylphenyl)sulfanylmethyl]phenyl]-[3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for [4-[(3,5-dimethylphenyl)sulfanylmethyl]phenyl]-[3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone is Cc1cc(C)cc(SCc2ccc(C(=O)N3C4CCC3CC(Oc3cccc(C(F)(F)F)c3)C4)cc2)c1.
What is the InChIKey of [4-[(3,5-dimethylphenyl)sulfanylmethyl]phenyl]-[3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is SSUHJLJSIVQCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3NO2S/c1-19-12-20(2)14-28(13-19)37-18-21-6-8-22(9-7-21)29(35)34-24-10-11-25(34)17-27(16-24)36-26-5-3-4-23(15-26)30(31,32)33/h3-9,12-15,24-25,27H,10-11,16-18H2,1-2H3.
What are the key properties of [4-[(3,5-dimethylphenyl)sulfanylmethyl]phenyl]-[3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone?
[4-[(3,5-dimethylphenyl)sulfanylmethyl]phenyl]-[3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 525.64 g/mol, XLogP of 7.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,5-dimethylphenyl)sulfanylmethyl]phenyl]-[3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 46083751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).