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

C24H25F3N2O2 — CID 156739508

IUPAC[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESO=C(NC1CCc2cc(-c3cccc(C(F)(F)F)c3)ccc21)O[C@@H]1CN2CCC1CC2
InChIInChI=1S/C24H25F3N2O2/c25-24(26,27)19-3-1-2-16(13-19)17-4-6-20-18(12-17)5-7-21(20)28-23(30)31-22-14-29-10-8-15(22)9-11-29/h1-4,6,12-13,15,21-22H,5,7-11,14H2,(H,28,30)/t21?,22-/m1/s1
InChIKeyKVTNUCWYXCBDIL-FOIFJWKZSA-N
MW430.47 g/mol
LogP5.18
Rot. Bonds3

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

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]carbamate (PubChem CID 156739508) has the molecular formula C24H25F3N2O2 and a molecular weight of 430.47 g/mol. Its IUPAC name is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]carbamate.

Molecular Properties

Compound Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]carbamate
PubChem CID156739508
Molecular FormulaC24H25F3N2O2
Molecular Weight430.47 g/mol
Exact Mass430.19
IUPAC Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESO=C(NC1CCc2cc(-c3cccc(C(F)(F)F)c3)ccc21)O[C@@H]1CN2CCC1CC2
InChIInChI=1S/C24H25F3N2O2/c25-24(26,27)19-3-1-2-16(13-19)17-4-6-20-18(12-17)5-7-21(20)28-23(30)31-22-14-29-10-8-15(22)9-11-29/h1-4,6,12-13,15,21-22H,5,7-11,14H2,(H,28,30)/t21?,22-/m1/s1
InChIKeyKVTNUCWYXCBDIL-FOIFJWKZSA-N
XLogP5.18
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.47
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]carbamate
CID 175766596
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-(trifluoromethyl)phenyl]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]carbamate
CID 175766713
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(3-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]carbamate
CID 156739684
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 175782610
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2,5-difluorophenyl)-2,3-dihydro-1H-inden-1-yl]carbamate
CID 175766696
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-6-[3-(trifluoromethyl)phenyl]-3H-1-benzofuran-3-yl]carbamate
CID 175766868
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-naphthalen-1-yl]carbamate
CID 175782690
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(4-chlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 175782739
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(3-tert-butylphenyl)-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 172734707
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[2-(trifluoromethoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]carbamate
CID 175766919
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(3,4-dichlorophenyl)-2,3-dihydro-1H-inden-1-yl]carbamate
CID 156739535
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(3,5-dichlorophenyl)-2,3-dihydro-1H-inden-1-yl]carbamate
CID 175766981

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]carbamate?
The IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]carbamate (CID 156739508) is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]carbamate.
What is the SMILES notation for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]carbamate?
The canonical SMILES for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]carbamate is O=C(NC1CCc2cc(-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-[5-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]carbamate?
The InChIKey is KVTNUCWYXCBDIL-FOIFJWKZSA-N. The full InChI is InChI=1S/C24H25F3N2O2/c25-24(26,27)19-3-1-2-16(13-19)17-4-6-20-18(12-17)5-7-21(20)28-23(30)31-22-14-29-10-8-15(22)9-11-29/h1-4,6,12-13,15,21-22H,5,7-11,14H2,(H,28,30)/t21?,22-/m1/s1.
What are the key properties of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]carbamate?
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]carbamate has a molecular weight of 430.47 g/mol, XLogP of 5.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]carbamate is sourced from PubChem (CID 156739508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).