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 Name | 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 |
|---|
| Molecular Formula | C22H24ClF3N2OS |
|---|
| Molecular Weight | 456.96 g/mol |
|---|
| Exact Mass | 456.12 |
|---|
| IUPAC Name | N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-7-[1-(trifluoromethyl)cyclopropyl]-1-benzothiophene-2-carboxamide;hydrochloride |
|---|
| SMILES | Cl.O=C(NC1C2CCN(CC2)C12CC2)c1cc2cccc(C3(C(F)(F)F)CC3)c2s1 |
|---|
| InChI | 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 |
|---|
| InChIKey | CNHLFKWRPJYPGT-UHFFFAOYSA-N |
|---|
| XLogP | 5.27 |
|---|
| TPSA | 32.34 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 3 |
|---|
| Rotatable Bonds | 3 |
|---|
| Heavy Atoms | 30 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 456.96 |
| LogP ≤ 5 | 5.27 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 3 |
Analyze N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-7-[1-(trifluoromethyl)cyclopropyl]-1-benzothiophene-2-carboxamide;hydrochloride with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
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).