[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[3-chloro-5-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]carbamate

C24H24ClF3N2O3 — CID 156740151

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[3-chloro-5-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]carbamate
SMILESO=C(NC1CCOc2cc(-c3cc(Cl)cc(C(F)(F)F)c3)ccc21)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C24H24ClF3N2O3/c25-18-10-16(9-17(12-18)24(26,27)28)15-1-2-19-20(5-8-32-21(19)11-15)29-23(31)33-22-13-30-6-3-14(22)4-7-30/h1-2,9-12,14,20,22H,3-8,13H2,(H,29,31)/t20?,22-/m0/s1
InChIKeyVIDJIVBIIZSYQN-IAXKEJLGSA-N
MW480.91 g/mol
LogP5.67
Rot. Bonds3

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[3-chloro-5-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]carbamate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[3-chloro-5-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]carbamate (PubChem CID 156740151) has the molecular formula C24H24ClF3N2O3 and a molecular weight of 480.91 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[3-chloro-5-(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-[3-chloro-5-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]carbamate
PubChem CID156740151
Molecular FormulaC24H24ClF3N2O3
Molecular Weight480.91 g/mol
Exact Mass480.14
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[3-chloro-5-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]carbamate
SMILESO=C(NC1CCOc2cc(-c3cc(Cl)cc(C(F)(F)F)c3)ccc21)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C24H24ClF3N2O3/c25-18-10-16(9-17(12-18)24(26,27)28)15-1-2-19-20(5-8-32-21(19)11-15)29-23(31)33-22-13-30-6-3-14(22)4-7-30/h1-2,9-12,14,20,22H,3-8,13H2,(H,29,31)/t20?,22-/m0/s1
InChIKeyVIDJIVBIIZSYQN-IAXKEJLGSA-N
XLogP5.67
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.91
LogP ≤ 55.67
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-[3-chloro-5-(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-[3-chloro-5-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]carbamate (CID 156740151) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[3-chloro-5-(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-[3-chloro-5-(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-[3-chloro-5-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]carbamate is O=C(NC1CCOc2cc(-c3cc(Cl)cc(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-[3-chloro-5-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]carbamate?
The InChIKey is VIDJIVBIIZSYQN-IAXKEJLGSA-N. The full InChI is InChI=1S/C24H24ClF3N2O3/c25-18-10-16(9-17(12-18)24(26,27)28)15-1-2-19-20(5-8-32-21(19)11-15)29-23(31)33-22-13-30-6-3-14(22)4-7-30/h1-2,9-12,14,20,22H,3-8,13H2,(H,29,31)/t20?,22-/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[3-chloro-5-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]carbamate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[3-chloro-5-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]carbamate has a molecular weight of 480.91 g/mol, XLogP of 5.67, 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-[3-chloro-5-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]carbamate is sourced from PubChem (CID 156740151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).