bis(3-fluorophenyl)methyl 1-(2-oxo-2-pyridin-2-ylethyl)-1-azoniabicyclo[2.2.2]octane-3-carboxylate;2,2,2-trifluoroacetate

C30H27F5N2O5 — CID 70673752

IUPACbis(3-fluorophenyl)methyl 1-(2-oxo-2-pyridin-2-ylethyl)-1-azoniabicyclo[2.2.2]octane-3-carboxylate;2,2,2-trifluoroacetate
SMILESO=C(C[N+]12CCC(CC1)C(C(=O)OC(c1cccc(F)c1)c1cccc(F)c1)C2)c1ccccn1.O=C([O-])C(F)(F)F
InChIInChI=1S/C28H27F2N2O3.C2HF3O2/c29-22-7-3-5-20(15-22)27(21-6-4-8-23(30)16-21)35-28(34)24-17-32(13-10-19(24)11-14-32)18-26(33)25-9-1-2-12-31-25;3-2(4,5)1(6)7/h1-9,12,15-16,19,24,27H,10-11,13-14,17-18H2;(H,6,7)/q+1;/p-1
InChIKeyDYBUEOVCOLETJP-UHFFFAOYSA-M
MW590.55 g/mol
LogP4.03
Rot. Bonds7

About bis(3-fluorophenyl)methyl 1-(2-oxo-2-pyridin-2-ylethyl)-1-azoniabicyclo[2.2.2]octane-3-carboxylate;2,2,2-trifluoroacetate

bis(3-fluorophenyl)methyl 1-(2-oxo-2-pyridin-2-ylethyl)-1-azoniabicyclo[2.2.2]octane-3-carboxylate;2,2,2-trifluoroacetate (PubChem CID 70673752) has the molecular formula C30H27F5N2O5 and a molecular weight of 590.55 g/mol. Its IUPAC name is bis(3-fluorophenyl)methyl 1-(2-oxo-2-pyridin-2-ylethyl)-1-azoniabicyclo[2.2.2]octane-3-carboxylate;2,2,2-trifluoroacetate.

Molecular Properties

Compound Namebis(3-fluorophenyl)methyl 1-(2-oxo-2-pyridin-2-ylethyl)-1-azoniabicyclo[2.2.2]octane-3-carboxylate;2,2,2-trifluoroacetate
PubChem CID70673752
Molecular FormulaC30H27F5N2O5
Molecular Weight590.55 g/mol
Exact Mass590.18
IUPAC Namebis(3-fluorophenyl)methyl 1-(2-oxo-2-pyridin-2-ylethyl)-1-azoniabicyclo[2.2.2]octane-3-carboxylate;2,2,2-trifluoroacetate
SMILESO=C(C[N+]12CCC(CC1)C(C(=O)OC(c1cccc(F)c1)c1cccc(F)c1)C2)c1ccccn1.O=C([O-])C(F)(F)F
InChIInChI=1S/C28H27F2N2O3.C2HF3O2/c29-22-7-3-5-20(15-22)27(21-6-4-8-23(30)16-21)35-28(34)24-17-32(13-10-19(24)11-14-32)18-26(33)25-9-1-2-12-31-25;3-2(4,5)1(6)7/h1-9,12,15-16,19,24,27H,10-11,13-14,17-18H2;(H,6,7)/q+1;/p-1
InChIKeyDYBUEOVCOLETJP-UHFFFAOYSA-M
XLogP4.03
TPSA96.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.55
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 bis(3-fluorophenyl)methyl 1-(2-oxo-2-pyridin-2-ylethyl)-1-azoniabicyclo[2.2.2]octane-3-carboxylate;2,2,2-trifluoroacetate?
The IUPAC name of bis(3-fluorophenyl)methyl 1-(2-oxo-2-pyridin-2-ylethyl)-1-azoniabicyclo[2.2.2]octane-3-carboxylate;2,2,2-trifluoroacetate (CID 70673752) is bis(3-fluorophenyl)methyl 1-(2-oxo-2-pyridin-2-ylethyl)-1-azoniabicyclo[2.2.2]octane-3-carboxylate;2,2,2-trifluoroacetate.
What is the SMILES notation for bis(3-fluorophenyl)methyl 1-(2-oxo-2-pyridin-2-ylethyl)-1-azoniabicyclo[2.2.2]octane-3-carboxylate;2,2,2-trifluoroacetate?
The canonical SMILES for bis(3-fluorophenyl)methyl 1-(2-oxo-2-pyridin-2-ylethyl)-1-azoniabicyclo[2.2.2]octane-3-carboxylate;2,2,2-trifluoroacetate is O=C(C[N+]12CCC(CC1)C(C(=O)OC(c1cccc(F)c1)c1cccc(F)c1)C2)c1ccccn1.O=C([O-])C(F)(F)F.
What is the InChIKey of bis(3-fluorophenyl)methyl 1-(2-oxo-2-pyridin-2-ylethyl)-1-azoniabicyclo[2.2.2]octane-3-carboxylate;2,2,2-trifluoroacetate?
The InChIKey is DYBUEOVCOLETJP-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H27F2N2O3.C2HF3O2/c29-22-7-3-5-20(15-22)27(21-6-4-8-23(30)16-21)35-28(34)24-17-32(13-10-19(24)11-14-32)18-26(33)25-9-1-2-12-31-25;3-2(4,5)1(6)7/h1-9,12,15-16,19,24,27H,10-11,13-14,17-18H2;(H,6,7)/q+1;/p-1.
What are the key properties of bis(3-fluorophenyl)methyl 1-(2-oxo-2-pyridin-2-ylethyl)-1-azoniabicyclo[2.2.2]octane-3-carboxylate;2,2,2-trifluoroacetate?
bis(3-fluorophenyl)methyl 1-(2-oxo-2-pyridin-2-ylethyl)-1-azoniabicyclo[2.2.2]octane-3-carboxylate;2,2,2-trifluoroacetate has a molecular weight of 590.55 g/mol, XLogP of 4.03, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-fluorophenyl)methyl 1-(2-oxo-2-pyridin-2-ylethyl)-1-azoniabicyclo[2.2.2]octane-3-carboxylate;2,2,2-trifluoroacetate is sourced from PubChem (CID 70673752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).