N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-(trifluoromethyl)-1-benzothiophene-2-carboxamide

C17H17F3N2OS — CID 59341386

IUPACN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-(trifluoromethyl)-1-benzothiophene-2-carboxamide
SMILESO=C(N[C@@H]1CN2CCC1CC2)c1cc2cccc(C(F)(F)F)c2s1
InChIInChI=1S/C17H17F3N2OS/c18-17(19,20)12-3-1-2-11-8-14(24-15(11)12)16(23)21-13-9-22-6-4-10(13)5-7-22/h1-3,8,10,13H,4-7,9H2,(H,21,23)/t13-/m1/s1
InChIKeySWHCZXSYRFCFJJ-CYBMUJFWSA-N
MW354.40 g/mol
LogP3.74
Rot. Bonds2

About N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-(trifluoromethyl)-1-benzothiophene-2-carboxamide

N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-(trifluoromethyl)-1-benzothiophene-2-carboxamide (PubChem CID 59341386) has the molecular formula C17H17F3N2OS and a molecular weight of 354.40 g/mol. Its IUPAC name is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-(trifluoromethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-(trifluoromethyl)-1-benzothiophene-2-carboxamide
PubChem CID59341386
Molecular FormulaC17H17F3N2OS
Molecular Weight354.40 g/mol
Exact Mass354.10
IUPAC NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-(trifluoromethyl)-1-benzothiophene-2-carboxamide
SMILESO=C(N[C@@H]1CN2CCC1CC2)c1cc2cccc(C(F)(F)F)c2s1
InChIInChI=1S/C17H17F3N2OS/c18-17(19,20)12-3-1-2-11-8-14(24-15(11)12)16(23)21-13-9-22-6-4-10(13)5-7-22/h1-3,8,10,13H,4-7,9H2,(H,21,23)/t13-/m1/s1
InChIKeySWHCZXSYRFCFJJ-CYBMUJFWSA-N
XLogP3.74
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-(trifluoromethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-(trifluoromethyl)-1-benzothiophene-2-carboxamide (CID 59341386) is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-(trifluoromethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-(trifluoromethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-(trifluoromethyl)-1-benzothiophene-2-carboxamide is O=C(N[C@@H]1CN2CCC1CC2)c1cc2cccc(C(F)(F)F)c2s1.
What is the InChIKey of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-(trifluoromethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is SWHCZXSYRFCFJJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H17F3N2OS/c18-17(19,20)12-3-1-2-11-8-14(24-15(11)12)16(23)21-13-9-22-6-4-10(13)5-7-22/h1-3,8,10,13H,4-7,9H2,(H,21,23)/t13-/m1/s1.
What are the key properties of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-(trifluoromethyl)-1-benzothiophene-2-carboxamide?
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-(trifluoromethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 354.40 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-(trifluoromethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 59341386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).