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

C23H23F3N2O4 — CID 156739664

IUPAC[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-3-yl]carbamate
SMILESO=C(NC1COc2cc(-c3cccc(OC(F)(F)F)c3)ccc21)O[C@@H]1CN2CCC1CC2
InChIInChI=1S/C23H23F3N2O4/c24-23(25,26)32-17-3-1-2-15(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
InChIKeyYKILDLLLJASRKB-VGAJERRHSA-N
MW448.44 g/mol
LogP4.51
Rot. Bonds4

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

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-3-yl]carbamate (PubChem CID 156739664) has the molecular formula C23H23F3N2O4 and a molecular weight of 448.44 g/mol. Its IUPAC name is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[3-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-3-yl]carbamate
PubChem CID156739664
Molecular FormulaC23H23F3N2O4
Molecular Weight448.44 g/mol
Exact Mass448.16
IUPAC Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-3-yl]carbamate
SMILESO=C(NC1COc2cc(-c3cccc(OC(F)(F)F)c3)ccc21)O[C@@H]1CN2CCC1CC2
InChIInChI=1S/C23H23F3N2O4/c24-23(25,26)32-17-3-1-2-15(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
InChIKeyYKILDLLLJASRKB-VGAJERRHSA-N
XLogP4.51
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-3-yl]carbamate (CID 156739664) is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[3-(trifluoromethoxy)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-(trifluoromethoxy)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-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-3-yl]carbamate is O=C(NC1COc2cc(-c3cccc(OC(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-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-3-yl]carbamate?
The InChIKey is YKILDLLLJASRKB-VGAJERRHSA-N. The full InChI is InChI=1S/C23H23F3N2O4/c24-23(25,26)32-17-3-1-2-15(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-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-3-yl]carbamate?
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-3-yl]carbamate has a molecular weight of 448.44 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-3-yl]carbamate is sourced from PubChem (CID 156739664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).