[(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

C26H28ClF3N2O2 — CID 156739846

IUPAC[(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
SMILESCC1(C)Cc2cc(-c3cccc(C(F)(F)F)c3Cl)ccc2C1NC(=O)O[C@@H]1CN2CCC1CC2
InChIInChI=1S/C26H28ClF3N2O2/c1-25(2)13-17-12-16(18-4-3-5-20(22(18)27)26(28,29)30)6-7-19(17)23(25)31-24(33)34-21-14-32-10-8-15(21)9-11-32/h3-7,12,15,21,23H,8-11,13-14H2,1-2H3,(H,31,33)/t21-,23?/m1/s1
InChIKeyIBGXQKUCUFECGH-FKHAVUOCSA-N
MW492.97 g/mol
LogP6.47
Rot. Bonds3

About [(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

[(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 (PubChem CID 156739846) has the molecular formula C26H28ClF3N2O2 and a molecular weight of 492.97 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID156739846
Molecular FormulaC26H28ClF3N2O2
Molecular Weight492.97 g/mol
Exact Mass492.18
IUPAC Name[(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
SMILESCC1(C)Cc2cc(-c3cccc(C(F)(F)F)c3Cl)ccc2C1NC(=O)O[C@@H]1CN2CCC1CC2
InChIInChI=1S/C26H28ClF3N2O2/c1-25(2)13-17-12-16(18-4-3-5-20(22(18)27)26(28,29)30)6-7-19(17)23(25)31-24(33)34-21-14-32-10-8-15(21)9-11-32/h3-7,12,15,21,23H,8-11,13-14H2,1-2H3,(H,31,33)/t21-,23?/m1/s1
InChIKeyIBGXQKUCUFECGH-FKHAVUOCSA-N
XLogP6.47
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.97
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(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
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2-fluoro-3-methoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 156739568
[(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
[(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-7-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-naphthalen-1-yl]carbamate
CID 156740041
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(2,5-dichloro-4-pyridinyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 175766906
[(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-(5-isoquinolin-4-yl-2,2-dimethyl-1,3-dihydroinden-1-yl)carbamate
CID 175766559
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(5-fluoro-2-methoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 156739653
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(3-chloro-4-methoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 156739487
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(3-chlorophenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 175766704
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC1(C)Cc2cc(-c3cccc(C(F)(F)F)c3Cl)ccc2C1NC(=O)O[C@@H]1CN2CCC1CC2.
What is the InChIKey of [(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?
The InChIKey is IBGXQKUCUFECGH-FKHAVUOCSA-N. The full InChI is InChI=1S/C26H28ClF3N2O2/c1-25(2)13-17-12-16(18-4-3-5-20(22(18)27)26(28,29)30)6-7-19(17)23(25)31-24(33)34-21-14-32-10-8-15(21)9-11-32/h3-7,12,15,21,23H,8-11,13-14H2,1-2H3,(H,31,33)/t21-,23?/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 492.97 g/mol, XLogP of 6.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 156739846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).