N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-propoxybenzamide;2,2,2-trifluoroacetic acid

C19H25F3N2O4 — CID 45381613

IUPACN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-propoxybenzamide;2,2,2-trifluoroacetic acid
SMILESCCCOc1ccccc1C(=O)N[C@@H]1CN2CCC1CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N2O2.C2HF3O2/c1-2-11-21-16-6-4-3-5-14(16)17(20)18-15-12-19-9-7-13(15)8-10-19;3-2(4,5)1(6)7/h3-6,13,15H,2,7-12H2,1H3,(H,18,20);(H,6,7)/t15-;/m1./s1
InChIKeyXDLHNBZLIAABCE-XFULWGLBSA-N
MW402.41 g/mol
LogP2.93
Rot. Bonds5

About N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-propoxybenzamide;2,2,2-trifluoroacetic acid

N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-propoxybenzamide;2,2,2-trifluoroacetic acid (PubChem CID 45381613) has the molecular formula C19H25F3N2O4 and a molecular weight of 402.41 g/mol. Its IUPAC name is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-propoxybenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-propoxybenzamide;2,2,2-trifluoroacetic acid
PubChem CID45381613
Molecular FormulaC19H25F3N2O4
Molecular Weight402.41 g/mol
Exact Mass402.18
IUPAC NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-propoxybenzamide;2,2,2-trifluoroacetic acid
SMILESCCCOc1ccccc1C(=O)N[C@@H]1CN2CCC1CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N2O2.C2HF3O2/c1-2-11-21-16-6-4-3-5-14(16)17(20)18-15-12-19-9-7-13(15)8-10-19;3-2(4,5)1(6)7/h3-6,13,15H,2,7-12H2,1H3,(H,18,20);(H,6,7)/t15-;/m1./s1
InChIKeyXDLHNBZLIAABCE-XFULWGLBSA-N
XLogP2.93
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-propoxybenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-propoxybenzamide;2,2,2-trifluoroacetic acid (CID 45381613) is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-propoxybenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-propoxybenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-propoxybenzamide;2,2,2-trifluoroacetic acid is CCCOc1ccccc1C(=O)N[C@@H]1CN2CCC1CC2.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-propoxybenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is XDLHNBZLIAABCE-XFULWGLBSA-N. The full InChI is InChI=1S/C17H24N2O2.C2HF3O2/c1-2-11-21-16-6-4-3-5-14(16)17(20)18-15-12-19-9-7-13(15)8-10-19;3-2(4,5)1(6)7/h3-6,13,15H,2,7-12H2,1H3,(H,18,20);(H,6,7)/t15-;/m1./s1.
What are the key properties of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-propoxybenzamide;2,2,2-trifluoroacetic acid?
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-propoxybenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 402.41 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-propoxybenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 45381613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).