[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3-dihydroinden-1-yl]carbamate

C27H31F3N2O3 — CID 175766609

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3-dihydroinden-1-yl]carbamate
SMILESCC1(C)Cc2cc(-c3ccc(OCC(F)(F)F)cc3)ccc2C1NC(=O)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C27H31F3N2O3/c1-26(2)14-20-13-19(17-3-6-21(7-4-17)34-16-27(28,29)30)5-8-22(20)24(26)31-25(33)35-23-15-32-11-9-18(23)10-12-32/h3-8,13,18,23-24H,9-12,14-16H2,1-2H3,(H,31,33)/t23-,24?/m0/s1
InChIKeyOOTWCLBNGQTKOI-UXMRNZNESA-N
MW488.55 g/mol
LogP5.74
Rot. Bonds5

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3-dihydroinden-1-yl]carbamate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3-dihydroinden-1-yl]carbamate (PubChem CID 175766609) 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-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3-dihydroinden-1-yl]carbamate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3-dihydroinden-1-yl]carbamate
PubChem CID175766609
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-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3-dihydroinden-1-yl]carbamate
SMILESCC1(C)Cc2cc(-c3ccc(OCC(F)(F)F)cc3)ccc2C1NC(=O)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C27H31F3N2O3/c1-26(2)14-20-13-19(17-3-6-21(7-4-17)34-16-27(28,29)30)5-8-22(20)24(26)31-25(33)35-23-15-32-11-9-18(23)10-12-32/h3-8,13,18,23-24H,9-12,14-16H2,1-2H3,(H,31,33)/t23-,24?/m0/s1
InChIKeyOOTWCLBNGQTKOI-UXMRNZNESA-N
XLogP5.74
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.55
LogP ≤ 55.74
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
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-fluorophenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 156739559
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-(4-propylphenyl)-1,3-dihydroinden-1-yl]carbamate
CID 156739488
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-tert-butylphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 175766743
[(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-[5-[3-(methoxymethoxy)phenyl]-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 156739807
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-[4-(2-morpholin-4-ylethoxy)phenyl]-1,3-dihydroinden-1-yl]carbamate
CID 156739499
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-(difluoromethyl)phenyl]-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 175766775
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[2-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 156739846
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-tert-butyl-5-methylphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 175766778
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(6-butoxy-3-pyridinyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 175766908
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-(3-propan-2-ylphenyl)-1,3-dihydroinden-1-yl]carbamate
CID 175766935

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3-dihydroinden-1-yl]carbamate?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3-dihydroinden-1-yl]carbamate (CID 175766609) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3-dihydroinden-1-yl]carbamate.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3-dihydroinden-1-yl]carbamate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3-dihydroinden-1-yl]carbamate is CC1(C)Cc2cc(-c3ccc(OCC(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-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3-dihydroinden-1-yl]carbamate?
The InChIKey is OOTWCLBNGQTKOI-UXMRNZNESA-N. The full InChI is InChI=1S/C27H31F3N2O3/c1-26(2)14-20-13-19(17-3-6-21(7-4-17)34-16-27(28,29)30)5-8-22(20)24(26)31-25(33)35-23-15-32-11-9-18(23)10-12-32/h3-8,13,18,23-24H,9-12,14-16H2,1-2H3,(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-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3-dihydroinden-1-yl]carbamate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3-dihydroinden-1-yl]carbamate has a molecular weight of 488.55 g/mol, XLogP of 5.74, 5 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-5-[4-(2,2,2-trifluoroethoxy)phenyl]-1,3-dihydroinden-1-yl]carbamate is sourced from PubChem (CID 175766609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).