[4-[(2-methoxyphenyl)sulfanylmethyl]phenyl]-[(1S,5S)-3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone

C29H28F3NO3S — CID 98406705

IUPAC[4-[(2-methoxyphenyl)sulfanylmethyl]phenyl]-[(1S,5S)-3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESCOc1ccccc1SCc1ccc(C(=O)N2[C@H]3CC[C@H]2CC(Oc2cccc(C(F)(F)F)c2)C3)cc1
InChIInChI=1S/C29H28F3NO3S/c1-35-26-7-2-3-8-27(26)37-18-19-9-11-20(12-10-19)28(34)33-22-13-14-23(33)17-25(16-22)36-24-6-4-5-21(15-24)29(30,31)32/h2-12,15,22-23,25H,13-14,16-18H2,1H3/t22-,23-/m0/s1
InChIKeyUJIZQTFHXCUGTL-GOTSBHOMSA-N
MW527.61 g/mol
LogP7.22
Rot. Bonds7

About [4-[(2-methoxyphenyl)sulfanylmethyl]phenyl]-[(1S,5S)-3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone

[4-[(2-methoxyphenyl)sulfanylmethyl]phenyl]-[(1S,5S)-3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 98406705) has the molecular formula C29H28F3NO3S and a molecular weight of 527.61 g/mol. Its IUPAC name is [4-[(2-methoxyphenyl)sulfanylmethyl]phenyl]-[(1S,5S)-3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Name[4-[(2-methoxyphenyl)sulfanylmethyl]phenyl]-[(1S,5S)-3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID98406705
Molecular FormulaC29H28F3NO3S
Molecular Weight527.61 g/mol
Exact Mass527.17
IUPAC Name[4-[(2-methoxyphenyl)sulfanylmethyl]phenyl]-[(1S,5S)-3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESCOc1ccccc1SCc1ccc(C(=O)N2[C@H]3CC[C@H]2CC(Oc2cccc(C(F)(F)F)c2)C3)cc1
InChIInChI=1S/C29H28F3NO3S/c1-35-26-7-2-3-8-27(26)37-18-19-9-11-20(12-10-19)28(34)33-22-13-14-23(33)17-25(16-22)36-24-6-4-5-21(15-24)29(30,31)32/h2-12,15,22-23,25H,13-14,16-18H2,1H3/t22-,23-/m0/s1
InChIKeyUJIZQTFHXCUGTL-GOTSBHOMSA-N
XLogP7.22
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.61
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(2,5-dichlorophenyl)sulfanylmethyl]phenyl]-[(1S,5S)-3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 98409489
[4-[[4-(2-methoxyphenyl)piperidin-1-yl]methyl]phenyl]-[(1S,5S)-3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 98285012
3-[[(1S,5S)-8-[4-[(2,5-dimethoxyphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile
CID 98265303
[4-[[butyl(ethyl)amino]methyl]phenyl]-[3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 46087633
ethyl 4-[[8-[4-[(2-ethylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate
CID 46083742
[4-[(2-methylphenyl)sulfanylmethyl]phenyl]-[3-(2-propan-2-ylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 46083725
[3-(2,4-difluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(2,4-difluorophenyl)sulfanylmethyl]phenyl]methanone
CID 46083634
ethyl 4-[[8-[4-[(2-propan-2-ylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate
CID 46083801
ethyl 4-[[8-[4-[(2,3-dichlorophenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate
CID 46083860
3-[[(1S,5S)-8-[4-[(2,5-dimethylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile
CID 98352606
[(1R,5S)-3-(2-chloro-5-methylphenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-[4-[(2-methylphenyl)sulfanylmethyl]phenyl]methanone
CID 92771071
3-[[(1S,5S)-8-[4-[(4-propan-2-ylphenyl)sulfanylmethyl]benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile
CID 98352491

Frequently Asked Questions

What is the IUPAC name of [4-[(2-methoxyphenyl)sulfanylmethyl]phenyl]-[(1S,5S)-3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of [4-[(2-methoxyphenyl)sulfanylmethyl]phenyl]-[(1S,5S)-3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone (CID 98406705) is [4-[(2-methoxyphenyl)sulfanylmethyl]phenyl]-[(1S,5S)-3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for [4-[(2-methoxyphenyl)sulfanylmethyl]phenyl]-[(1S,5S)-3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for [4-[(2-methoxyphenyl)sulfanylmethyl]phenyl]-[(1S,5S)-3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone is COc1ccccc1SCc1ccc(C(=O)N2[C@H]3CC[C@H]2CC(Oc2cccc(C(F)(F)F)c2)C3)cc1.
What is the InChIKey of [4-[(2-methoxyphenyl)sulfanylmethyl]phenyl]-[(1S,5S)-3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is UJIZQTFHXCUGTL-GOTSBHOMSA-N. The full InChI is InChI=1S/C29H28F3NO3S/c1-35-26-7-2-3-8-27(26)37-18-19-9-11-20(12-10-19)28(34)33-22-13-14-23(33)17-25(16-22)36-24-6-4-5-21(15-24)29(30,31)32/h2-12,15,22-23,25H,13-14,16-18H2,1H3/t22-,23-/m0/s1.
What are the key properties of [4-[(2-methoxyphenyl)sulfanylmethyl]phenyl]-[(1S,5S)-3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone?
[4-[(2-methoxyphenyl)sulfanylmethyl]phenyl]-[(1S,5S)-3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 527.61 g/mol, XLogP of 7.22, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-methoxyphenyl)sulfanylmethyl]phenyl]-[(1S,5S)-3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 98406705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).