[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-6-[3-(trifluoromethoxy)phenyl]-3H-1-benzofuran-3-yl]carbamate

C25H27F3N2O4 — CID 175766788

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-6-[3-(trifluoromethoxy)phenyl]-3H-1-benzofuran-3-yl]carbamate
SMILESCC1(C)Oc2cc(-c3cccc(OC(F)(F)F)c3)ccc2C1NC(=O)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C25H27F3N2O4/c1-24(2)22(29-23(31)32-21-14-30-10-8-15(21)9-11-30)19-7-6-17(13-20(19)34-24)16-4-3-5-18(12-16)33-25(26,27)28/h3-7,12-13,15,21-22H,8-11,14H2,1-2H3,(H,29,31)/t21-,22?/m0/s1
InChIKeyNRUXWBZCLUZZDO-HMTLIYDFSA-N
MW476.50 g/mol
LogP5.28
Rot. Bonds4

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-6-[3-(trifluoromethoxy)phenyl]-3H-1-benzofuran-3-yl]carbamate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-6-[3-(trifluoromethoxy)phenyl]-3H-1-benzofuran-3-yl]carbamate (PubChem CID 175766788) has the molecular formula C25H27F3N2O4 and a molecular weight of 476.50 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-6-[3-(trifluoromethoxy)phenyl]-3H-1-benzofuran-3-yl]carbamate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-6-[3-(trifluoromethoxy)phenyl]-3H-1-benzofuran-3-yl]carbamate
PubChem CID175766788
Molecular FormulaC25H27F3N2O4
Molecular Weight476.50 g/mol
Exact Mass476.19
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-6-[3-(trifluoromethoxy)phenyl]-3H-1-benzofuran-3-yl]carbamate
SMILESCC1(C)Oc2cc(-c3cccc(OC(F)(F)F)c3)ccc2C1NC(=O)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C25H27F3N2O4/c1-24(2)22(29-23(31)32-21-14-30-10-8-15(21)9-11-30)19-7-6-17(13-20(19)34-24)16-4-3-5-18(12-16)33-25(26,27)28/h3-7,12-13,15,21-22H,8-11,14H2,1-2H3,(H,29,31)/t21-,22?/m0/s1
InChIKeyNRUXWBZCLUZZDO-HMTLIYDFSA-N
XLogP5.28
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.50
LogP ≤ 55.28
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-[2,2-dimethyl-6-[3-(trifluoromethoxy)phenyl]-3H-1-benzofuran-3-yl]carbamate?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-6-[3-(trifluoromethoxy)phenyl]-3H-1-benzofuran-3-yl]carbamate (CID 175766788) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-6-[3-(trifluoromethoxy)phenyl]-3H-1-benzofuran-3-yl]carbamate.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-6-[3-(trifluoromethoxy)phenyl]-3H-1-benzofuran-3-yl]carbamate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-6-[3-(trifluoromethoxy)phenyl]-3H-1-benzofuran-3-yl]carbamate is CC1(C)Oc2cc(-c3cccc(OC(F)(F)F)c3)ccc2C1NC(=O)O[C@H]1CN2CCC1CC2.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-6-[3-(trifluoromethoxy)phenyl]-3H-1-benzofuran-3-yl]carbamate?
The InChIKey is NRUXWBZCLUZZDO-HMTLIYDFSA-N. The full InChI is InChI=1S/C25H27F3N2O4/c1-24(2)22(29-23(31)32-21-14-30-10-8-15(21)9-11-30)19-7-6-17(13-20(19)34-24)16-4-3-5-18(12-16)33-25(26,27)28/h3-7,12-13,15,21-22H,8-11,14H2,1-2H3,(H,29,31)/t21-,22?/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-6-[3-(trifluoromethoxy)phenyl]-3H-1-benzofuran-3-yl]carbamate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-6-[3-(trifluoromethoxy)phenyl]-3H-1-benzofuran-3-yl]carbamate has a molecular weight of 476.50 g/mol, XLogP of 5.28, 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-[2,2-dimethyl-6-[3-(trifluoromethoxy)phenyl]-3H-1-benzofuran-3-yl]carbamate is sourced from PubChem (CID 175766788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).