[(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

C27H31F3N2O2 — CID 175782690

IUPAC[(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
SMILESCC1(C)CCc2cc(-c3ccc(C(F)(F)F)cc3)ccc2C1NC(=O)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C27H31F3N2O2/c1-26(2)12-9-20-15-19(17-3-6-21(7-4-17)27(28,29)30)5-8-22(20)24(26)31-25(33)34-23-16-32-13-10-18(23)11-14-32/h3-8,15,18,23-24H,9-14,16H2,1-2H3,(H,31,33)/t23-,24?/m0/s1
InChIKeyVDWGMLSZMCKNTD-UXMRNZNESA-N
MW472.55 g/mol
LogP6.21
Rot. Bonds3

About [(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

[(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 (PubChem CID 175782690) has the molecular formula C27H31F3N2O2 and a molecular weight of 472.55 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID175782690
Molecular FormulaC27H31F3N2O2
Molecular Weight472.55 g/mol
Exact Mass472.23
IUPAC Name[(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
SMILESCC1(C)CCc2cc(-c3ccc(C(F)(F)F)cc3)ccc2C1NC(=O)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C27H31F3N2O2/c1-26(2)12-9-20-15-19(17-3-6-21(7-4-17)27(28,29)30)5-8-22(20)24(26)31-25(33)34-23-16-32-13-10-18(23)11-14-32/h3-8,15,18,23-24H,9-14,16H2,1-2H3,(H,31,33)/t23-,24?/m0/s1
InChIKeyVDWGMLSZMCKNTD-UXMRNZNESA-N
XLogP6.21
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.55
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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-[4-(trifluoromethyl)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-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-naphthalen-1-yl]carbamate (CID 175782690) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC1(C)CCc2cc(-c3ccc(C(F)(F)F)cc3)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-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-naphthalen-1-yl]carbamate?
The InChIKey is VDWGMLSZMCKNTD-UXMRNZNESA-N. The full InChI is InChI=1S/C27H31F3N2O2/c1-26(2)12-9-20-15-19(17-3-6-21(7-4-17)27(28,29)30)5-8-22(20)24(26)31-25(33)34-23-16-32-13-10-18(23)11-14-32/h3-8,15,18,23-24H,9-14,16H2,1-2H3,(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-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-naphthalen-1-yl]carbamate?
[(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 has a molecular weight of 472.55 g/mol, XLogP of 6.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 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-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-naphthalen-1-yl]carbamate is sourced from PubChem (CID 175782690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).