[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]carbamate

C24H25F3N2O3 — CID 175766596

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESO=C(NC1CCc2cc(-c3ccc(OC(F)(F)F)cc3)ccc21)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C24H25F3N2O3/c25-24(26,27)32-19-5-1-15(2-6-19)17-3-7-20-18(13-17)4-8-21(20)28-23(30)31-22-14-29-11-9-16(22)10-12-29/h1-3,5-7,13,16,21-22H,4,8-12,14H2,(H,28,30)/t21?,22-/m0/s1
InChIKeyZZSAWPCHUSOJMO-KEKNWZKVSA-N
MW446.47 g/mol
LogP5.06
Rot. Bonds4

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]carbamate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]carbamate (PubChem CID 175766596) has the molecular formula C24H25F3N2O3 and a molecular weight of 446.47 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]carbamate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]carbamate
PubChem CID175766596
Molecular FormulaC24H25F3N2O3
Molecular Weight446.47 g/mol
Exact Mass446.18
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESO=C(NC1CCc2cc(-c3ccc(OC(F)(F)F)cc3)ccc21)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C24H25F3N2O3/c25-24(26,27)32-19-5-1-15(2-6-19)17-3-7-20-18(13-17)4-8-21(20)28-23(30)31-22-14-29-11-9-16(22)10-12-29/h1-3,5-7,13,16,21-22H,4,8-12,14H2,(H,28,30)/t21?,22-/m0/s1
InChIKeyZZSAWPCHUSOJMO-KEKNWZKVSA-N
XLogP5.06
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.47
LogP ≤ 55.06
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-[5-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]carbamate?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]carbamate (CID 175766596) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]carbamate.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]carbamate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]carbamate is O=C(NC1CCc2cc(-c3ccc(OC(F)(F)F)cc3)ccc21)O[C@H]1CN2CCC1CC2.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]carbamate?
The InChIKey is ZZSAWPCHUSOJMO-KEKNWZKVSA-N. The full InChI is InChI=1S/C24H25F3N2O3/c25-24(26,27)32-19-5-1-15(2-6-19)17-3-7-20-18(13-17)4-8-21(20)28-23(30)31-22-14-29-11-9-16(22)10-12-29/h1-3,5-7,13,16,21-22H,4,8-12,14H2,(H,28,30)/t21?,22-/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]carbamate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]carbamate has a molecular weight of 446.47 g/mol, XLogP of 5.06, 4 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-[5-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]carbamate is sourced from PubChem (CID 175766596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).