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

C20H22ClF3N2OS — CID 140827170

IUPACN-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-7-(2,2,2-trifluoroethyl)-1-benzothiophene-2-carboxamide;hydrochloride
SMILESCl.O=C(NC1C2CCN(CC2)C12CC2)c1cc2cccc(CC(F)(F)F)c2s1
InChIInChI=1S/C20H21F3N2OS.ClH/c21-20(22,23)11-14-3-1-2-13-10-15(27-16(13)14)18(26)24-17-12-4-8-25(9-5-12)19(17)6-7-19;/h1-3,10,12,17H,4-9,11H2,(H,24,26);1H
InChIKeyBNXPXMVUXXYTMH-UHFFFAOYSA-N
MW430.92 g/mol
LogP4.78
Rot. Bonds3

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

N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-7-(2,2,2-trifluoroethyl)-1-benzothiophene-2-carboxamide;hydrochloride (PubChem CID 140827170) has the molecular formula C20H22ClF3N2OS and a molecular weight of 430.92 g/mol. Its IUPAC name is N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-7-(2,2,2-trifluoroethyl)-1-benzothiophene-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-7-(2,2,2-trifluoroethyl)-1-benzothiophene-2-carboxamide;hydrochloride
PubChem CID140827170
Molecular FormulaC20H22ClF3N2OS
Molecular Weight430.92 g/mol
Exact Mass430.11
IUPAC NameN-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-7-(2,2,2-trifluoroethyl)-1-benzothiophene-2-carboxamide;hydrochloride
SMILESCl.O=C(NC1C2CCN(CC2)C12CC2)c1cc2cccc(CC(F)(F)F)c2s1
InChIInChI=1S/C20H21F3N2OS.ClH/c21-20(22,23)11-14-3-1-2-13-10-15(27-16(13)14)18(26)24-17-12-4-8-25(9-5-12)19(17)6-7-19;/h1-3,10,12,17H,4-9,11H2,(H,24,26);1H
InChIKeyBNXPXMVUXXYTMH-UHFFFAOYSA-N
XLogP4.78
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.92
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-7-(2,2,2-trifluoroethyl)-1-benzothiophene-2-carboxamide;hydrochloride?
The IUPAC name of 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) is N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-7-(2,2,2-trifluoroethyl)-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-(2,2,2-trifluoroethyl)-1-benzothiophene-2-carboxamide;hydrochloride?
The canonical SMILES for N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-7-(2,2,2-trifluoroethyl)-1-benzothiophene-2-carboxamide;hydrochloride is Cl.O=C(NC1C2CCN(CC2)C12CC2)c1cc2cccc(CC(F)(F)F)c2s1.
What is the InChIKey of N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-7-(2,2,2-trifluoroethyl)-1-benzothiophene-2-carboxamide;hydrochloride?
The InChIKey is BNXPXMVUXXYTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2OS.ClH/c21-20(22,23)11-14-3-1-2-13-10-15(27-16(13)14)18(26)24-17-12-4-8-25(9-5-12)19(17)6-7-19;/h1-3,10,12,17H,4-9,11H2,(H,24,26);1H.
What are the key properties of N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-7-(2,2,2-trifluoroethyl)-1-benzothiophene-2-carboxamide;hydrochloride?
N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-7-(2,2,2-trifluoroethyl)-1-benzothiophene-2-carboxamide;hydrochloride has a molecular weight of 430.92 g/mol, XLogP of 4.78, 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-(2,2,2-trifluoroethyl)-1-benzothiophene-2-carboxamide;hydrochloride is sourced from PubChem (CID 140827170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).