[(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-(4-fluoro-2-phenylphenyl)carbamate;2,2,2-trifluoroacetate

C23H24F4N2O4 — CID 138680031

IUPAC[(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-(4-fluoro-2-phenylphenyl)carbamate;2,2,2-trifluoroacetate
SMILESC[N+]12CCC(CC1)[C@@H](OC(=O)Nc1ccc(F)cc1-c1ccccc1)C2.O=C([O-])C(F)(F)F
InChIInChI=1S/C21H23FN2O2.C2HF3O2/c1-24-11-9-16(10-12-24)20(14-24)26-21(25)23-19-8-7-17(22)13-18(19)15-5-3-2-4-6-15;3-2(4,5)1(6)7/h2-8,13,16,20H,9-12,14H2,1H3;(H,6,7)/t16?,20-,24?;/m0./s1
InChIKeyBTKSBPWAJVEZMX-IZZAMOLZSA-N
MW468.45 g/mol
LogP3.58
Rot. Bonds3

About [(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-(4-fluoro-2-phenylphenyl)carbamate;2,2,2-trifluoroacetate

[(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-(4-fluoro-2-phenylphenyl)carbamate;2,2,2-trifluoroacetate (PubChem CID 138680031) has the molecular formula C23H24F4N2O4 and a molecular weight of 468.45 g/mol. Its IUPAC name is [(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-(4-fluoro-2-phenylphenyl)carbamate;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-(4-fluoro-2-phenylphenyl)carbamate;2,2,2-trifluoroacetate
PubChem CID138680031
Molecular FormulaC23H24F4N2O4
Molecular Weight468.45 g/mol
Exact Mass468.17
IUPAC Name[(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-(4-fluoro-2-phenylphenyl)carbamate;2,2,2-trifluoroacetate
SMILESC[N+]12CCC(CC1)[C@@H](OC(=O)Nc1ccc(F)cc1-c1ccccc1)C2.O=C([O-])C(F)(F)F
InChIInChI=1S/C21H23FN2O2.C2HF3O2/c1-24-11-9-16(10-12-24)20(14-24)26-21(25)23-19-8-7-17(22)13-18(19)15-5-3-2-4-6-15;3-2(4,5)1(6)7/h2-8,13,16,20H,9-12,14H2,1H3;(H,6,7)/t16?,20-,24?;/m0./s1
InChIKeyBTKSBPWAJVEZMX-IZZAMOLZSA-N
XLogP3.58
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.45
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-(4-fluoro-2-phenylphenyl)carbamate;2,2,2-trifluoroacetate?
The IUPAC name of [(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-(4-fluoro-2-phenylphenyl)carbamate;2,2,2-trifluoroacetate (CID 138680031) is [(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-(4-fluoro-2-phenylphenyl)carbamate;2,2,2-trifluoroacetate.
What is the SMILES notation for [(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-(4-fluoro-2-phenylphenyl)carbamate;2,2,2-trifluoroacetate?
The canonical SMILES for [(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-(4-fluoro-2-phenylphenyl)carbamate;2,2,2-trifluoroacetate is C[N+]12CCC(CC1)[C@@H](OC(=O)Nc1ccc(F)cc1-c1ccccc1)C2.O=C([O-])C(F)(F)F.
What is the InChIKey of [(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-(4-fluoro-2-phenylphenyl)carbamate;2,2,2-trifluoroacetate?
The InChIKey is BTKSBPWAJVEZMX-IZZAMOLZSA-N. The full InChI is InChI=1S/C21H23FN2O2.C2HF3O2/c1-24-11-9-16(10-12-24)20(14-24)26-21(25)23-19-8-7-17(22)13-18(19)15-5-3-2-4-6-15;3-2(4,5)1(6)7/h2-8,13,16,20H,9-12,14H2,1H3;(H,6,7)/t16?,20-,24?;/m0./s1.
What are the key properties of [(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-(4-fluoro-2-phenylphenyl)carbamate;2,2,2-trifluoroacetate?
[(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-(4-fluoro-2-phenylphenyl)carbamate;2,2,2-trifluoroacetate has a molecular weight of 468.45 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-(4-fluoro-2-phenylphenyl)carbamate;2,2,2-trifluoroacetate is sourced from PubChem (CID 138680031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).