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

C28H25F4NO2S — CID 46083575

IUPAC[4-[(4-fluorophenyl)sulfanylmethyl]phenyl]-[3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESO=C(c1ccc(CSc2ccc(F)cc2)cc1)N1C2CCC1CC(Oc1cccc(C(F)(F)F)c1)C2
InChIInChI=1S/C28H25F4NO2S/c29-21-8-12-26(13-9-21)36-17-18-4-6-19(7-5-18)27(34)33-22-10-11-23(33)16-25(15-22)35-24-3-1-2-20(14-24)28(30,31)32/h1-9,12-14,22-23,25H,10-11,15-17H2
InChIKeyAOTUUOLAYIWIOY-UHFFFAOYSA-N
MW515.57 g/mol
LogP7.35
Rot. Bonds6

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

[4-[(4-fluorophenyl)sulfanylmethyl]phenyl]-[3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 46083575) has the molecular formula C28H25F4NO2S and a molecular weight of 515.57 g/mol. Its IUPAC name is [4-[(4-fluorophenyl)sulfanylmethyl]phenyl]-[3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Name[4-[(4-fluorophenyl)sulfanylmethyl]phenyl]-[3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID46083575
Molecular FormulaC28H25F4NO2S
Molecular Weight515.57 g/mol
Exact Mass515.15
IUPAC Name[4-[(4-fluorophenyl)sulfanylmethyl]phenyl]-[3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESO=C(c1ccc(CSc2ccc(F)cc2)cc1)N1C2CCC1CC(Oc1cccc(C(F)(F)F)c1)C2
InChIInChI=1S/C28H25F4NO2S/c29-21-8-12-26(13-9-21)36-17-18-4-6-19(7-5-18)27(34)33-22-10-11-23(33)16-25(15-22)35-24-3-1-2-20(14-24)28(30,31)32/h1-9,12-14,22-23,25H,10-11,15-17H2
InChIKeyAOTUUOLAYIWIOY-UHFFFAOYSA-N
XLogP7.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.57
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-fluorophenyl)sulfanylmethyl]phenyl]-[3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of [4-[(4-fluorophenyl)sulfanylmethyl]phenyl]-[3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone (CID 46083575) is [4-[(4-fluorophenyl)sulfanylmethyl]phenyl]-[3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for [4-[(4-fluorophenyl)sulfanylmethyl]phenyl]-[3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for [4-[(4-fluorophenyl)sulfanylmethyl]phenyl]-[3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone is O=C(c1ccc(CSc2ccc(F)cc2)cc1)N1C2CCC1CC(Oc1cccc(C(F)(F)F)c1)C2.
What is the InChIKey of [4-[(4-fluorophenyl)sulfanylmethyl]phenyl]-[3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is AOTUUOLAYIWIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F4NO2S/c29-21-8-12-26(13-9-21)36-17-18-4-6-19(7-5-18)27(34)33-22-10-11-23(33)16-25(15-22)35-24-3-1-2-20(14-24)28(30,31)32/h1-9,12-14,22-23,25H,10-11,15-17H2.
What are the key properties of [4-[(4-fluorophenyl)sulfanylmethyl]phenyl]-[3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone?
[4-[(4-fluorophenyl)sulfanylmethyl]phenyl]-[3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 515.57 g/mol, XLogP of 7.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-fluorophenyl)sulfanylmethyl]phenyl]-[3-[3-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 46083575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).