N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-6-fluoro-7-(trifluoromethoxy)-1-benzothiophene-2-carboxamide

C19H20F4N2O2S — CID 121413848

IUPACN-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-6-fluoro-7-(trifluoromethoxy)-1-benzothiophene-2-carboxamide
SMILESCC1(C)C(NC(=O)c2cc3ccc(F)c(OC(F)(F)F)c3s2)C2CCN1CC2
InChIInChI=1S/C19H20F4N2O2S/c1-18(2)16(10-5-7-25(18)8-6-10)24-17(26)13-9-11-3-4-12(20)14(15(11)28-13)27-19(21,22)23/h3-4,9-10,16H,5-8H2,1-2H3,(H,24,26)
InChIKeyDYBDNAQOJWHNBT-UHFFFAOYSA-N
MW416.44 g/mol
LogP4.54
Rot. Bonds3

About N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-6-fluoro-7-(trifluoromethoxy)-1-benzothiophene-2-carboxamide

N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-6-fluoro-7-(trifluoromethoxy)-1-benzothiophene-2-carboxamide (PubChem CID 121413848) has the molecular formula C19H20F4N2O2S and a molecular weight of 416.44 g/mol. Its IUPAC name is N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-6-fluoro-7-(trifluoromethoxy)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-6-fluoro-7-(trifluoromethoxy)-1-benzothiophene-2-carboxamide
PubChem CID121413848
Molecular FormulaC19H20F4N2O2S
Molecular Weight416.44 g/mol
Exact Mass416.12
IUPAC NameN-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-6-fluoro-7-(trifluoromethoxy)-1-benzothiophene-2-carboxamide
SMILESCC1(C)C(NC(=O)c2cc3ccc(F)c(OC(F)(F)F)c3s2)C2CCN1CC2
InChIInChI=1S/C19H20F4N2O2S/c1-18(2)16(10-5-7-25(18)8-6-10)24-17(26)13-9-11-3-4-12(20)14(15(11)28-13)27-19(21,22)23/h3-4,9-10,16H,5-8H2,1-2H3,(H,24,26)
InChIKeyDYBDNAQOJWHNBT-UHFFFAOYSA-N
XLogP4.54
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-6-fluoro-7-(trifluoromethyl)-1-benzothiophene-2-carboxamide
CID 121413694
N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-7-fluoro-1-benzothiophene-2-carboxamide
CID 121413540
N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-7-(trifluoromethyl)-1-benzothiophene-2-carboxamide
CID 121413621
N-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-5-fluoro-1-benzothiophene-2-carboxamide
CID 121413582
N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-2,2-difluorothieno[3,2-g][1,3]benzodioxole-7-carboxamide
CID 121413697
6-chloro-N-[(3S)-2,2-dimethyl-1-azabicyclo[2.2.1]heptan-3-yl]-1-benzothiophene-2-carboxamide
CID 139541468
N-[(3S)-2,2-dimethyl-1-azabicyclo[2.2.1]heptan-3-yl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 139541409
6-(4,4-difluoropiperidin-1-yl)-N-[(3S)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-1-benzothiophene-2-carboxamide
CID 121413529
2-amino-N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 121413567
7-fluoro-6-methoxy-N-[(3R)-spiro[1-azabicyclo[2.2.1]heptane-2,1'-cyclopropane]-3-yl]-1-benzothiophene-2-carboxamide
CID 139541776
2-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-fluoro-7-methyl-1-benzothiophen-2-yl)ethanone
CID 159985353
N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-7-(2,2,2-trifluoroethyl)-1-benzothiophene-2-carboxamide;hydrochloride
CID 140827170

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-6-fluoro-7-(trifluoromethoxy)-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-6-fluoro-7-(trifluoromethoxy)-1-benzothiophene-2-carboxamide (CID 121413848) is N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-6-fluoro-7-(trifluoromethoxy)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-6-fluoro-7-(trifluoromethoxy)-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-6-fluoro-7-(trifluoromethoxy)-1-benzothiophene-2-carboxamide is CC1(C)C(NC(=O)c2cc3ccc(F)c(OC(F)(F)F)c3s2)C2CCN1CC2.
What is the InChIKey of N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-6-fluoro-7-(trifluoromethoxy)-1-benzothiophene-2-carboxamide?
The InChIKey is DYBDNAQOJWHNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F4N2O2S/c1-18(2)16(10-5-7-25(18)8-6-10)24-17(26)13-9-11-3-4-12(20)14(15(11)28-13)27-19(21,22)23/h3-4,9-10,16H,5-8H2,1-2H3,(H,24,26).
What are the key properties of N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-6-fluoro-7-(trifluoromethoxy)-1-benzothiophene-2-carboxamide?
N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-6-fluoro-7-(trifluoromethoxy)-1-benzothiophene-2-carboxamide has a molecular weight of 416.44 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-6-fluoro-7-(trifluoromethoxy)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 121413848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).