[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-3-yl]carbamate

C23H23F3N2O3 — CID 156739610

IUPAC[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-3-yl]carbamate
SMILESO=C(NC1COc2cc(-c3cccc(C(F)(F)F)c3)ccc21)O[C@@H]1CN2CCC1CC2
InChIInChI=1S/C23H23F3N2O3/c24-23(25,26)17-3-1-2-15(10-17)16-4-5-18-19(13-30-20(18)11-16)27-22(29)31-21-12-28-8-6-14(21)7-9-28/h1-5,10-11,14,19,21H,6-9,12-13H2,(H,27,29)/t19?,21-/m1/s1
InChIKeyYCYMKGFHPFZJGP-VGAJERRHSA-N
MW432.44 g/mol
LogP4.63
Rot. Bonds3

About [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-3-yl]carbamate

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-3-yl]carbamate (PubChem CID 156739610) has the molecular formula C23H23F3N2O3 and a molecular weight of 432.44 g/mol. Its IUPAC name is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-3-yl]carbamate.

Molecular Properties

Compound Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-3-yl]carbamate
PubChem CID156739610
Molecular FormulaC23H23F3N2O3
Molecular Weight432.44 g/mol
Exact Mass432.17
IUPAC Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-3-yl]carbamate
SMILESO=C(NC1COc2cc(-c3cccc(C(F)(F)F)c3)ccc21)O[C@@H]1CN2CCC1CC2
InChIInChI=1S/C23H23F3N2O3/c24-23(25,26)17-3-1-2-15(10-17)16-4-5-18-19(13-30-20(18)11-16)27-22(29)31-21-12-28-8-6-14(21)7-9-28/h1-5,10-11,14,19,21H,6-9,12-13H2,(H,27,29)/t19?,21-/m1/s1
InChIKeyYCYMKGFHPFZJGP-VGAJERRHSA-N
XLogP4.63
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-3-yl]carbamate?
The IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-3-yl]carbamate (CID 156739610) is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-3-yl]carbamate.
What is the SMILES notation for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-3-yl]carbamate?
The canonical SMILES for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-3-yl]carbamate is O=C(NC1COc2cc(-c3cccc(C(F)(F)F)c3)ccc21)O[C@@H]1CN2CCC1CC2.
What is the InChIKey of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-3-yl]carbamate?
The InChIKey is YCYMKGFHPFZJGP-VGAJERRHSA-N. The full InChI is InChI=1S/C23H23F3N2O3/c24-23(25,26)17-3-1-2-15(10-17)16-4-5-18-19(13-30-20(18)11-16)27-22(29)31-21-12-28-8-6-14(21)7-9-28/h1-5,10-11,14,19,21H,6-9,12-13H2,(H,27,29)/t19?,21-/m1/s1.
What are the key properties of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-3-yl]carbamate?
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-3-yl]carbamate has a molecular weight of 432.44 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran-3-yl]carbamate is sourced from PubChem (CID 156739610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).