[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]carbamate

C24H24F4N2O3 — CID 156740125

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]carbamate
SMILESO=C(NC1CCOc2cc(-c3ccc(F)c(C(F)(F)F)c3)ccc21)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C24H24F4N2O3/c25-19-4-2-15(11-18(19)24(26,27)28)16-1-3-17-20(7-10-32-21(17)12-16)29-23(31)33-22-13-30-8-5-14(22)6-9-30/h1-4,11-12,14,20,22H,5-10,13H2,(H,29,31)/t20?,22-/m0/s1
InChIKeyGHUBJGTYPAESIE-IAXKEJLGSA-N
MW464.46 g/mol
LogP5.16
Rot. Bonds3

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]carbamate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]carbamate (PubChem CID 156740125) has the molecular formula C24H24F4N2O3 and a molecular weight of 464.46 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]carbamate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]carbamate
PubChem CID156740125
Molecular FormulaC24H24F4N2O3
Molecular Weight464.46 g/mol
Exact Mass464.17
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]carbamate
SMILESO=C(NC1CCOc2cc(-c3ccc(F)c(C(F)(F)F)c3)ccc21)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C24H24F4N2O3/c25-19-4-2-15(11-18(19)24(26,27)28)16-1-3-17-20(7-10-32-21(17)12-16)29-23(31)33-22-13-30-8-5-14(22)6-9-30/h1-4,11-12,14,20,22H,5-10,13H2,(H,29,31)/t20?,22-/m0/s1
InChIKeyGHUBJGTYPAESIE-IAXKEJLGSA-N
XLogP5.16
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.46
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]carbamate?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]carbamate (CID 156740125) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]carbamate.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]carbamate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]carbamate is O=C(NC1CCOc2cc(-c3ccc(F)c(C(F)(F)F)c3)ccc21)O[C@H]1CN2CCC1CC2.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]carbamate?
The InChIKey is GHUBJGTYPAESIE-IAXKEJLGSA-N. The full InChI is InChI=1S/C24H24F4N2O3/c25-19-4-2-15(11-18(19)24(26,27)28)16-1-3-17-20(7-10-32-21(17)12-16)29-23(31)33-22-13-30-8-5-14(22)6-9-30/h1-4,11-12,14,20,22H,5-10,13H2,(H,29,31)/t20?,22-/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]carbamate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]carbamate has a molecular weight of 464.46 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]carbamate is sourced from PubChem (CID 156740125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).