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

C26H30F2N2O2 — CID 175766775

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-(difluoromethyl)phenyl]-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
SMILESCC1(C)Cc2cc(-c3cccc(C(F)F)c3)ccc2C1NC(=O)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C26H30F2N2O2/c1-26(2)14-20-13-18(17-4-3-5-19(12-17)24(27)28)6-7-21(20)23(26)29-25(31)32-22-15-30-10-8-16(22)9-11-30/h3-7,12-13,16,22-24H,8-11,14-15H2,1-2H3,(H,29,31)/t22-,23?/m0/s1
InChIKeyPJAFASDUMWLDFL-NQCNTLBGSA-N
MW440.53 g/mol
LogP5.74
Rot. Bonds4

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

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-(difluoromethyl)phenyl]-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate (PubChem CID 175766775) has the molecular formula C26H30F2N2O2 and a molecular weight of 440.53 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-(difluoromethyl)phenyl]-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-(difluoromethyl)phenyl]-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
PubChem CID175766775
Molecular FormulaC26H30F2N2O2
Molecular Weight440.53 g/mol
Exact Mass440.23
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-(difluoromethyl)phenyl]-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
SMILESCC1(C)Cc2cc(-c3cccc(C(F)F)c3)ccc2C1NC(=O)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C26H30F2N2O2/c1-26(2)14-20-13-18(17-4-3-5-19(12-17)24(27)28)6-7-21(20)23(26)29-25(31)32-22-15-30-10-8-16(22)9-11-30/h3-7,12-13,16,22-24H,8-11,14-15H2,1-2H3,(H,29,31)/t22-,23?/m0/s1
InChIKeyPJAFASDUMWLDFL-NQCNTLBGSA-N
XLogP5.74
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.53
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(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
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-5-(3-propan-2-ylphenyl)-1,3-dihydroinden-1-yl]carbamate
CID 156739548
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-fluorophenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 156739559
[(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
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-fluoro-2,2-dimethyl-5-(3-propan-2-ylphenyl)-1,3-dihydroinden-1-yl]carbamate
CID 166127291
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2-fluorophenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 156739677
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3,5-dimethyl-4-propan-2-yloxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 156739727
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2,3-difluorophenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 175766973
[(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-[2,2-dimethyl-5-(4-propylphenyl)-1,3-dihydroinden-1-yl]carbamate
CID 156739488
[(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-(6-propan-2-yloxy-3-pyridinyl)-1,3-dihydroinden-1-yl]carbamate
CID 156739626

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-(difluoromethyl)phenyl]-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate?
The IUPAC name of [(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) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-(difluoromethyl)phenyl]-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-(difluoromethyl)phenyl]-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-(difluoromethyl)phenyl]-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate is CC1(C)Cc2cc(-c3cccc(C(F)F)c3)ccc2C1NC(=O)O[C@H]1CN2CCC1CC2.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-(difluoromethyl)phenyl]-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate?
The InChIKey is PJAFASDUMWLDFL-NQCNTLBGSA-N. The full InChI is InChI=1S/C26H30F2N2O2/c1-26(2)14-20-13-18(17-4-3-5-19(12-17)24(27)28)6-7-21(20)23(26)29-25(31)32-22-15-30-10-8-16(22)9-11-30/h3-7,12-13,16,22-24H,8-11,14-15H2,1-2H3,(H,29,31)/t22-,23?/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-(difluoromethyl)phenyl]-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[3-(difluoromethyl)phenyl]-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate has a molecular weight of 440.53 g/mol, XLogP of 5.74, 4 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-[5-[3-(difluoromethyl)phenyl]-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate is sourced from PubChem (CID 175766775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).