N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-fluoro-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid

C17H17F7N2O3 — CID 45381522

IUPACN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-fluoro-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(N[C@@H]1CN2CCC1CC2)c1ccc(C(F)(F)F)c(F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H16F4N2O.C2HF3O2/c16-12-7-10(1-2-11(12)15(17,18)19)14(22)20-13-8-21-5-3-9(13)4-6-21;3-2(4,5)1(6)7/h1-2,7,9,13H,3-6,8H2,(H,20,22);(H,6,7)/t13-;/m1./s1
InChIKeyJKCIHANCRMPDEH-BTQNPOSSSA-N
MW430.32 g/mol
LogP3.30
Rot. Bonds2

About N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-fluoro-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid

N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-fluoro-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 45381522) has the molecular formula C17H17F7N2O3 and a molecular weight of 430.32 g/mol. Its IUPAC name is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-fluoro-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-fluoro-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
PubChem CID45381522
Molecular FormulaC17H17F7N2O3
Molecular Weight430.32 g/mol
Exact Mass430.11
IUPAC NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-fluoro-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(N[C@@H]1CN2CCC1CC2)c1ccc(C(F)(F)F)c(F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H16F4N2O.C2HF3O2/c16-12-7-10(1-2-11(12)15(17,18)19)14(22)20-13-8-21-5-3-9(13)4-6-21;3-2(4,5)1(6)7/h1-2,7,9,13H,3-6,8H2,(H,20,22);(H,6,7)/t13-;/m1./s1
InChIKeyJKCIHANCRMPDEH-BTQNPOSSSA-N
XLogP3.30
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.32
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide;hydrochloride
CID 19766290
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-(125I)iodo(125I)benzamide
CID 11325679
N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-5-(trifluoromethyl)pyridine-2-carboxamide
CID 22243249
N-(1-azabicyclo[2.2.2]octan-3-yl)-1-[4-methyl-3-(trifluoromethyl)phenyl]-6-oxopyridine-3-carboxamide
CID 129083377
4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylbenzamide
CID 16787826
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-benzothiophene-5-carboxamide
CID 23529193
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-bromo-4-methylbenzamide
CID 81472016
4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-iodobenzamide
CID 58932943
3-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-methylbenzamide
CID 16793700
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(3-fluorophenyl)benzamide
CID 67326377
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-5-(13C)carboxamide
CID 10107236
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methyl-4-(methylamino)benzamide
CID 63210546

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-fluoro-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-fluoro-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid (CID 45381522) is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-fluoro-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-fluoro-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-fluoro-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid is O=C(N[C@@H]1CN2CCC1CC2)c1ccc(C(F)(F)F)c(F)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-fluoro-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is JKCIHANCRMPDEH-BTQNPOSSSA-N. The full InChI is InChI=1S/C15H16F4N2O.C2HF3O2/c16-12-7-10(1-2-11(12)15(17,18)19)14(22)20-13-8-21-5-3-9(13)4-6-21;3-2(4,5)1(6)7/h1-2,7,9,13H,3-6,8H2,(H,20,22);(H,6,7)/t13-;/m1./s1.
What are the key properties of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-fluoro-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid?
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-fluoro-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 430.32 g/mol, XLogP of 3.30, 2 rotatable bonds, 2 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]-3-fluoro-4-(trifluoromethyl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 45381522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).