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

C19H20F4N2OS — CID 121413694

IUPACN-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-6-fluoro-7-(trifluoromethyl)-1-benzothiophene-2-carboxamide
SMILESCC1(C)C(NC(=O)c2cc3ccc(F)c(C(F)(F)F)c3s2)C2CCN1CC2
InChIInChI=1S/C19H20F4N2OS/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)27-13)19(21,22)23/h3-4,9-10,16H,5-8H2,1-2H3,(H,24,26)
InChIKeyCUWSLYZNUHADJB-UHFFFAOYSA-N
MW400.44 g/mol
LogP4.66
Rot. Bonds2

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

N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-6-fluoro-7-(trifluoromethyl)-1-benzothiophene-2-carboxamide (PubChem CID 121413694) has the molecular formula C19H20F4N2OS and a molecular weight of 400.44 g/mol. Its IUPAC name is N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-6-fluoro-7-(trifluoromethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-6-fluoro-7-(trifluoromethyl)-1-benzothiophene-2-carboxamide
PubChem CID121413694
Molecular FormulaC19H20F4N2OS
Molecular Weight400.44 g/mol
Exact Mass400.12
IUPAC NameN-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-6-fluoro-7-(trifluoromethyl)-1-benzothiophene-2-carboxamide
SMILESCC1(C)C(NC(=O)c2cc3ccc(F)c(C(F)(F)F)c3s2)C2CCN1CC2
InChIInChI=1S/C19H20F4N2OS/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)27-13)19(21,22)23/h3-4,9-10,16H,5-8H2,1-2H3,(H,24,26)
InChIKeyCUWSLYZNUHADJB-UHFFFAOYSA-N
XLogP4.66
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-6-fluoro-7-(trifluoromethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-6-fluoro-7-(trifluoromethyl)-1-benzothiophene-2-carboxamide (CID 121413694) is N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-6-fluoro-7-(trifluoromethyl)-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-(trifluoromethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-6-fluoro-7-(trifluoromethyl)-1-benzothiophene-2-carboxamide is CC1(C)C(NC(=O)c2cc3ccc(F)c(C(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-(trifluoromethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is CUWSLYZNUHADJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F4N2OS/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)27-13)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-(trifluoromethyl)-1-benzothiophene-2-carboxamide?
N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-6-fluoro-7-(trifluoromethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 400.44 g/mol, XLogP of 4.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 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-(trifluoromethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 121413694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).