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

C19H21F3N2OS — CID 121413621

IUPACN-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-7-(trifluoromethyl)-1-benzothiophene-2-carboxamide
SMILESCC1(C)C(NC(=O)c2cc3cccc(C(F)(F)F)c3s2)C2CCN1CC2
InChIInChI=1S/C19H21F3N2OS/c1-18(2)16(11-6-8-24(18)9-7-11)23-17(25)14-10-12-4-3-5-13(15(12)26-14)19(20,21)22/h3-5,10-11,16H,6-9H2,1-2H3,(H,23,25)
InChIKeyMFFSPCBAGBPAPG-UHFFFAOYSA-N
MW382.45 g/mol
LogP4.52
Rot. Bonds2

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

N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-7-(trifluoromethyl)-1-benzothiophene-2-carboxamide (PubChem CID 121413621) has the molecular formula C19H21F3N2OS and a molecular weight of 382.45 g/mol. Its IUPAC name is N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-7-(trifluoromethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-7-(trifluoromethyl)-1-benzothiophene-2-carboxamide
PubChem CID121413621
Molecular FormulaC19H21F3N2OS
Molecular Weight382.45 g/mol
Exact Mass382.13
IUPAC NameN-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-7-(trifluoromethyl)-1-benzothiophene-2-carboxamide
SMILESCC1(C)C(NC(=O)c2cc3cccc(C(F)(F)F)c3s2)C2CCN1CC2
InChIInChI=1S/C19H21F3N2OS/c1-18(2)16(11-6-8-24(18)9-7-11)23-17(25)14-10-12-4-3-5-13(15(12)26-14)19(20,21)22/h3-5,10-11,16H,6-9H2,1-2H3,(H,23,25)
InChIKeyMFFSPCBAGBPAPG-UHFFFAOYSA-N
XLogP4.52
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 54.52
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)-7-(trifluoromethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-7-(trifluoromethyl)-1-benzothiophene-2-carboxamide (CID 121413621) is N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-7-(trifluoromethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-7-(trifluoromethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-7-(trifluoromethyl)-1-benzothiophene-2-carboxamide is CC1(C)C(NC(=O)c2cc3cccc(C(F)(F)F)c3s2)C2CCN1CC2.
What is the InChIKey of N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-7-(trifluoromethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is MFFSPCBAGBPAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2OS/c1-18(2)16(11-6-8-24(18)9-7-11)23-17(25)14-10-12-4-3-5-13(15(12)26-14)19(20,21)22/h3-5,10-11,16H,6-9H2,1-2H3,(H,23,25).
What are the key properties of N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-7-(trifluoromethyl)-1-benzothiophene-2-carboxamide?
N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-7-(trifluoromethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 382.45 g/mol, XLogP of 4.52, 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)-7-(trifluoromethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 121413621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).