N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-7-[1-(trifluoromethyl)cyclopropyl]-1-benzothiophene-2-carboxamide;hydrochloride

C22H24ClF3N2OS — CID 140827193

IUPACN-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-7-[1-(trifluoromethyl)cyclopropyl]-1-benzothiophene-2-carboxamide;hydrochloride
SMILESCl.O=C(NC1C2CCN(CC2)C12CC2)c1cc2cccc(C3(C(F)(F)F)CC3)c2s1
InChIInChI=1S/C22H23F3N2OS.ClH/c23-22(24,25)20(6-7-20)15-3-1-2-14-12-16(29-17(14)15)19(28)26-18-13-4-10-27(11-5-13)21(18)8-9-21;/h1-3,12-13,18H,4-11H2,(H,26,28);1H
InChIKeyCNHLFKWRPJYPGT-UHFFFAOYSA-N
MW456.96 g/mol
LogP5.27
Rot. Bonds3

About N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-7-[1-(trifluoromethyl)cyclopropyl]-1-benzothiophene-2-carboxamide;hydrochloride

N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-7-[1-(trifluoromethyl)cyclopropyl]-1-benzothiophene-2-carboxamide;hydrochloride (PubChem CID 140827193) has the molecular formula C22H24ClF3N2OS and a molecular weight of 456.96 g/mol. Its IUPAC name is N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-7-[1-(trifluoromethyl)cyclopropyl]-1-benzothiophene-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-7-[1-(trifluoromethyl)cyclopropyl]-1-benzothiophene-2-carboxamide;hydrochloride
PubChem CID140827193
Molecular FormulaC22H24ClF3N2OS
Molecular Weight456.96 g/mol
Exact Mass456.12
IUPAC NameN-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-7-[1-(trifluoromethyl)cyclopropyl]-1-benzothiophene-2-carboxamide;hydrochloride
SMILESCl.O=C(NC1C2CCN(CC2)C12CC2)c1cc2cccc(C3(C(F)(F)F)CC3)c2s1
InChIInChI=1S/C22H23F3N2OS.ClH/c23-22(24,25)20(6-7-20)15-3-1-2-14-12-16(29-17(14)15)19(28)26-18-13-4-10-27(11-5-13)21(18)8-9-21;/h1-3,12-13,18H,4-11H2,(H,26,28);1H
InChIKeyCNHLFKWRPJYPGT-UHFFFAOYSA-N
XLogP5.27
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.96
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
7-(1-methylcyclopropyl)-N-[(3R)-spiro[1-azabicyclo[2.2.1]heptane-2,1'-cyclopropane]-3-yl]-1-benzothiophene-2-carboxamide
CID 139541780
N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-7-(trifluoromethyl)-1-benzothiophene-2-carboxamide
CID 121413621
N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-7-fluoro-1-benzothiophene-2-carboxamide
CID 121413540
6,7-dichloro-N-spiro[1-azabicyclo[2.2.1]heptane-2,1'-cyclopropane]-3-yl-1-benzothiophene-2-carboxamide
CID 139541768
7-fluoro-6-methoxy-N-[(3R)-spiro[1-azabicyclo[2.2.1]heptane-2,1'-cyclopropane]-3-yl]-1-benzothiophene-2-carboxamide
CID 139541776
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)-6-fluoro-7-(trifluoromethoxy)-1-benzothiophene-2-carboxamide
CID 121413848
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-(4,4-difluoropiperidin-1-yl)-N-[(3S)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-1-benzothiophene-2-carboxamide
CID 121413529
N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride
CID 140827184

Frequently Asked Questions

What is the IUPAC name of N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-7-[1-(trifluoromethyl)cyclopropyl]-1-benzothiophene-2-carboxamide;hydrochloride?
The IUPAC name of N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-7-[1-(trifluoromethyl)cyclopropyl]-1-benzothiophene-2-carboxamide;hydrochloride (CID 140827193) is N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-7-[1-(trifluoromethyl)cyclopropyl]-1-benzothiophene-2-carboxamide;hydrochloride.
What is the SMILES notation for N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-7-[1-(trifluoromethyl)cyclopropyl]-1-benzothiophene-2-carboxamide;hydrochloride?
The canonical SMILES for N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-7-[1-(trifluoromethyl)cyclopropyl]-1-benzothiophene-2-carboxamide;hydrochloride is Cl.O=C(NC1C2CCN(CC2)C12CC2)c1cc2cccc(C3(C(F)(F)F)CC3)c2s1.
What is the InChIKey of N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-7-[1-(trifluoromethyl)cyclopropyl]-1-benzothiophene-2-carboxamide;hydrochloride?
The InChIKey is CNHLFKWRPJYPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2OS.ClH/c23-22(24,25)20(6-7-20)15-3-1-2-14-12-16(29-17(14)15)19(28)26-18-13-4-10-27(11-5-13)21(18)8-9-21;/h1-3,12-13,18H,4-11H2,(H,26,28);1H.
What are the key properties of N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-7-[1-(trifluoromethyl)cyclopropyl]-1-benzothiophene-2-carboxamide;hydrochloride?
N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-7-[1-(trifluoromethyl)cyclopropyl]-1-benzothiophene-2-carboxamide;hydrochloride has a molecular weight of 456.96 g/mol, XLogP of 5.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-7-[1-(trifluoromethyl)cyclopropyl]-1-benzothiophene-2-carboxamide;hydrochloride is sourced from PubChem (CID 140827193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).