[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]carbamate

C24H25F3N2O3 — CID 175830566

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]carbamate
SMILESO=C(NC1CCOc2ccc(-c3ccccc3C(F)(F)F)cc21)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C24H25F3N2O3/c25-24(26,27)19-4-2-1-3-17(19)16-5-6-21-18(13-16)20(9-12-31-21)28-23(30)32-22-14-29-10-7-15(22)8-11-29/h1-6,13,15,20,22H,7-12,14H2,(H,28,30)/t20?,22-/m0/s1
InChIKeyKBGPLKIPKDQGQC-IAXKEJLGSA-N
MW446.47 g/mol
LogP5.02
Rot. Bonds3

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]carbamate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]carbamate (PubChem CID 175830566) 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-[6-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]carbamate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]carbamate
PubChem CID175830566
Molecular FormulaC24H25F3N2O3
Molecular Weight446.47 g/mol
Exact Mass446.18
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]carbamate
SMILESO=C(NC1CCOc2ccc(-c3ccccc3C(F)(F)F)cc21)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C24H25F3N2O3/c25-24(26,27)19-4-2-1-3-17(19)16-5-6-21-18(13-16)20(9-12-31-21)28-23(30)32-22-14-29-10-7-15(22)8-11-29/h1-6,13,15,20,22H,7-12,14H2,(H,28,30)/t20?,22-/m0/s1
InChIKeyKBGPLKIPKDQGQC-IAXKEJLGSA-N
XLogP5.02
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.47
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(4-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 156740189
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 175782610
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2,3,4-trifluorophenyl)-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 172809675
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-7-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-naphthalen-1-yl]carbamate
CID 156740041
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2,5-dichlorophenyl)-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 172754412
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(4-chlorophenyl)-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 172679746
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2-chloro-3-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 156740410
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(3-tert-butylphenyl)-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 172734707
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(1,3-dihydro-2-benzofuran-5-yl)-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 172767093
[(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-[7-(2-methoxy-4-pyridinyl)-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 172811423
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]carbamate
CID 156739508

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]carbamate?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]carbamate (CID 175830566) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[2-(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-[6-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]carbamate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]carbamate is O=C(NC1CCOc2ccc(-c3ccccc3C(F)(F)F)cc21)O[C@H]1CN2CCC1CC2.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]carbamate?
The InChIKey is KBGPLKIPKDQGQC-IAXKEJLGSA-N. The full InChI is InChI=1S/C24H25F3N2O3/c25-24(26,27)19-4-2-1-3-17(19)16-5-6-21-18(13-16)20(9-12-31-21)28-23(30)32-22-14-29-10-7-15(22)8-11-29/h1-6,13,15,20,22H,7-12,14H2,(H,28,30)/t20?,22-/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]carbamate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]carbamate has a molecular weight of 446.47 g/mol, XLogP of 5.02, 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-[6-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]carbamate is sourced from PubChem (CID 175830566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).