[(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

C27H31F3N2O3 — CID 156739940

IUPAC[(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
SMILESCC1(C)CCc2cc(-c3ccc(OC(F)(F)F)cc3)ccc2C1NC(=O)O[C@@H]1CN2CCC1CC2
InChIInChI=1S/C27H31F3N2O3/c1-26(2)12-9-20-15-19(17-3-6-21(7-4-17)35-27(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?/m1/s1
InChIKeyKZZVKNKQFXWKSL-MIHMCVIASA-N
MW488.55 g/mol
LogP6.09
Rot. Bonds4

About [(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

[(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 (PubChem CID 156739940) has the molecular formula C27H31F3N2O3 and a molecular weight of 488.55 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID156739940
Molecular FormulaC27H31F3N2O3
Molecular Weight488.55 g/mol
Exact Mass488.23
IUPAC Name[(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
SMILESCC1(C)CCc2cc(-c3ccc(OC(F)(F)F)cc3)ccc2C1NC(=O)O[C@@H]1CN2CCC1CC2
InChIInChI=1S/C27H31F3N2O3/c1-26(2)12-9-20-15-19(17-3-6-21(7-4-17)35-27(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?/m1/s1
InChIKeyKZZVKNKQFXWKSL-MIHMCVIASA-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

[(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
[(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
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]carbamate
CID 175766596
[(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-[6-(3-methoxyphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate
CID 156739870
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-(3,5-dichlorophenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate
CID 156739905
[(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-[(1R)-6-(3-ethylphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate
CID 166127416
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-(4-ethyl-3-fluorophenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate
CID 166127432
[(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-[6-(2,5-dimethoxyphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate
CID 156740006
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2,2-dimethyl-6-(2-methyl-4-pyridinyl)-3,4-dihydro-1H-naphthalen-1-yl]carbamate
CID 156739992

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC1(C)CCc2cc(-c3ccc(OC(F)(F)F)cc3)ccc2C1NC(=O)O[C@@H]1CN2CCC1CC2.
What is the InChIKey of [(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?
The InChIKey is KZZVKNKQFXWKSL-MIHMCVIASA-N. The full InChI is InChI=1S/C27H31F3N2O3/c1-26(2)12-9-20-15-19(17-3-6-21(7-4-17)35-27(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?/m1/s1.
What are the key properties of [(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?
[(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 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 [(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 is sourced from PubChem (CID 156739940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).