[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-naphthalen-1-yl]carbamate

C27H31F3N2O3 — CID 175782680

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-naphthalen-1-yl]carbamate
SMILESCC1(C)CCc2ccc(-c3cccc(OC(F)(F)F)c3)cc2C1NC(=O)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C27H31F3N2O3/c1-26(2)11-8-17-6-7-20(19-4-3-5-21(14-19)35-27(28,29)30)15-22(17)24(26)31-25(33)34-23-16-32-12-9-18(23)10-13-32/h3-7,14-15,18,23-24H,8-13,16H2,1-2H3,(H,31,33)/t23-,24?/m0/s1
InChIKeyVGDGXSMIKCKAIG-UXMRNZNESA-N
MW488.55 g/mol
LogP6.09
Rot. Bonds4

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-naphthalen-1-yl]carbamate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-naphthalen-1-yl]carbamate (PubChem CID 175782680) has the molecular formula C27H31F3N2O3 and a molecular weight of 488.55 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-naphthalen-1-yl]carbamate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-naphthalen-1-yl]carbamate
PubChem CID175782680
Molecular FormulaC27H31F3N2O3
Molecular Weight488.55 g/mol
Exact Mass488.23
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-naphthalen-1-yl]carbamate
SMILESCC1(C)CCc2ccc(-c3cccc(OC(F)(F)F)c3)cc2C1NC(=O)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C27H31F3N2O3/c1-26(2)11-8-17-6-7-20(19-4-3-5-21(14-19)35-27(28,29)30)15-22(17)24(26)31-25(33)34-23-16-32-12-9-18(23)10-13-32/h3-7,14-15,18,23-24H,8-13,16H2,1-2H3,(H,31,33)/t23-,24?/m0/s1
InChIKeyVGDGXSMIKCKAIG-UXMRNZNESA-N
XLogP6.09
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.55
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-6-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-naphthalen-1-yl]carbamate
CID 156739940
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[3-(methoxymethoxy)phenyl]-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate
CID 175782609
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(3-methoxyphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate
CID 156739870
[(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
[(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-[4-(trifluoromethoxy)phenyl]spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate
CID 156739989
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-6-(3-propan-2-yloxyphenyl)-3,4-dihydro-1H-naphthalen-1-yl]carbamate
CID 156740083
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-2,2-dimethyl-6-[3-(2-methylpropoxy)phenyl]-3,4-dihydro-1H-naphthalen-1-yl]carbamate
CID 166127381
[(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
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-(3-ethylphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate
CID 166127416
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(3-chlorophenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 175766704
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydro-1H-naphthalene-2,1'-cyclopropane]-1-yl]carbamate
CID 156740074

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-naphthalen-1-yl]carbamate?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-naphthalen-1-yl]carbamate (CID 175782680) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-naphthalen-1-yl]carbamate.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-naphthalen-1-yl]carbamate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-naphthalen-1-yl]carbamate is CC1(C)CCc2ccc(-c3cccc(OC(F)(F)F)c3)cc2C1NC(=O)O[C@H]1CN2CCC1CC2.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-naphthalen-1-yl]carbamate?
The InChIKey is VGDGXSMIKCKAIG-UXMRNZNESA-N. The full InChI is InChI=1S/C27H31F3N2O3/c1-26(2)11-8-17-6-7-20(19-4-3-5-21(14-19)35-27(28,29)30)15-22(17)24(26)31-25(33)34-23-16-32-12-9-18(23)10-13-32/h3-7,14-15,18,23-24H,8-13,16H2,1-2H3,(H,31,33)/t23-,24?/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-naphthalen-1-yl]carbamate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-naphthalen-1-yl]carbamate has a molecular weight of 488.55 g/mol, XLogP of 6.09, 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-[2,2-dimethyl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-naphthalen-1-yl]carbamate is sourced from PubChem (CID 175782680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).