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

C24H25F3N2O4 — CID 156740118

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[2-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-4-yl]carbamate
SMILESO=C(NC1CCOc2cc(-c3ccccc3OC(F)(F)F)ccc21)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C24H25F3N2O4/c25-24(26,27)33-20-4-2-1-3-17(20)16-5-6-18-19(9-12-31-21(18)13-16)28-23(30)32-22-14-29-10-7-15(22)8-11-29/h1-6,13,15,19,22H,7-12,14H2,(H,28,30)/t19?,22-/m0/s1
InChIKeyXTDWUBVUXQBEKN-BPARTEKVSA-N
MW462.47 g/mol
LogP4.90
Rot. Bonds4

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

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[2-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-4-yl]carbamate (PubChem CID 156740118) has the molecular formula C24H25F3N2O4 and a molecular weight of 462.47 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[2-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-4-yl]carbamate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[2-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-4-yl]carbamate
PubChem CID156740118
Molecular FormulaC24H25F3N2O4
Molecular Weight462.47 g/mol
Exact Mass462.18
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[2-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-4-yl]carbamate
SMILESO=C(NC1CCOc2cc(-c3ccccc3OC(F)(F)F)ccc21)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C24H25F3N2O4/c25-24(26,27)33-20-4-2-1-3-17(20)16-5-6-18-19(9-12-31-21(18)13-16)28-23(30)32-22-14-29-10-7-15(22)8-11-29/h1-6,13,15,19,22H,7-12,14H2,(H,28,30)/t19?,22-/m0/s1
InChIKeyXTDWUBVUXQBEKN-BPARTEKVSA-N
XLogP4.90
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[2-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-4-yl]carbamate?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[2-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-4-yl]carbamate (CID 156740118) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[2-(trifluoromethoxy)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-[2-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-4-yl]carbamate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[2-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-4-yl]carbamate is O=C(NC1CCOc2cc(-c3ccccc3OC(F)(F)F)ccc21)O[C@H]1CN2CCC1CC2.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[2-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-4-yl]carbamate?
The InChIKey is XTDWUBVUXQBEKN-BPARTEKVSA-N. The full InChI is InChI=1S/C24H25F3N2O4/c25-24(26,27)33-20-4-2-1-3-17(20)16-5-6-18-19(9-12-31-21(18)13-16)28-23(30)32-22-14-29-10-7-15(22)8-11-29/h1-6,13,15,19,22H,7-12,14H2,(H,28,30)/t19?,22-/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[2-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-4-yl]carbamate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[2-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-4-yl]carbamate has a molecular weight of 462.47 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[2-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-chromen-4-yl]carbamate is sourced from PubChem (CID 156740118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).