ethyl 4,6-diphenyl-1-pyridin-2-ylpyridin-1-ium-2-carboxylate;trifluoromethanesulfonate

C26H21F3N2O5S — CID 44888173

IUPACethyl 4,6-diphenyl-1-pyridin-2-ylpyridin-1-ium-2-carboxylate;trifluoromethanesulfonate
SMILESCCOC(=O)c1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1ccccn1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C25H21N2O2.CHF3O3S/c1-2-29-25(28)23-18-21(19-11-5-3-6-12-19)17-22(20-13-7-4-8-14-20)27(23)24-15-9-10-16-26-24;2-1(3,4)8(5,6)7/h3-18H,2H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyGCIRFTHMFTXQEQ-UHFFFAOYSA-M
MW530.52 g/mol
LogP4.92
Rot. Bonds5

About ethyl 4,6-diphenyl-1-pyridin-2-ylpyridin-1-ium-2-carboxylate;trifluoromethanesulfonate

ethyl 4,6-diphenyl-1-pyridin-2-ylpyridin-1-ium-2-carboxylate;trifluoromethanesulfonate (PubChem CID 44888173) has the molecular formula C26H21F3N2O5S and a molecular weight of 530.52 g/mol. Its IUPAC name is ethyl 4,6-diphenyl-1-pyridin-2-ylpyridin-1-ium-2-carboxylate;trifluoromethanesulfonate.

Molecular Properties

Compound Nameethyl 4,6-diphenyl-1-pyridin-2-ylpyridin-1-ium-2-carboxylate;trifluoromethanesulfonate
PubChem CID44888173
Molecular FormulaC26H21F3N2O5S
Molecular Weight530.52 g/mol
Exact Mass530.11
IUPAC Nameethyl 4,6-diphenyl-1-pyridin-2-ylpyridin-1-ium-2-carboxylate;trifluoromethanesulfonate
SMILESCCOC(=O)c1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1ccccn1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C25H21N2O2.CHF3O3S/c1-2-29-25(28)23-18-21(19-11-5-3-6-12-19)17-22(20-13-7-4-8-14-20)27(23)24-15-9-10-16-26-24;2-1(3,4)8(5,6)7/h3-18H,2H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyGCIRFTHMFTXQEQ-UHFFFAOYSA-M
XLogP4.92
TPSA100.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.52
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

Methyl 3-(4-fluorophenyl)-1-methyl-4-pyridin-4-yl-5-pyrrolidin-1-ylpyrrole-2-carboxylate
CID 10249125
3-(4-Fluorophenyl)-1-methyl-5-(4-methyl-1-piperazinyl)-4-(4-pyridinyl)-1H-pyrrole-2-carboxylic acid methyl ester
CID 10386733
Methyl 5-(4-ethylpiperazin-1-yl)-3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate
CID 44419766
Methyl 3-(4-fluorophenyl)-1-methyl-5-(4-propylpiperazin-1-yl)-4-pyridin-4-ylpyrrole-2-carboxylate
CID 44419771
Methyl 3-(4-fluorophenyl)-1-methyl-5-morpholin-4-yl-4-pyridin-4-ylpyrrole-2-carboxylate
CID 44419777
Methyl 3-(4-fluorophenyl)-1-methyl-5-(piperidin-4-ylamino)-4-pyridin-4-ylpyrrole-2-carboxylate
CID 44419782
Methyl 3-(4-fluorophenyl)-1-methyl-5-(2-piperidin-1-ylethylamino)-4-pyridin-4-ylpyrrole-2-carboxylate
CID 44419788
Methyl 3-(4-fluorophenyl)-1-methyl-5-(2-morpholin-4-ylethylamino)-4-pyridin-4-ylpyrrole-2-carboxylate
CID 44419791
Methyl 3-(4-fluorophenyl)-1-methyl-5-[methyl(2-morpholin-4-ylethyl)amino]-4-pyridin-4-ylpyrrole-2-carboxylate
CID 44419792
3-(4-Fluorophenyl)-1-methyl-5-(1-piperazinyl)-4-(4-pyridinyl)-1H-pyrrole-2-carboxylic acid methyl ester
CID 44419820
Ethyl 1-methyl-5-piperazin-1-yl-4-pyridin-4-yl-3-[3-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
CID 44419823
Ethyl 3-(3,5-difluorophenyl)-1-methyl-5-piperazin-1-yl-4-pyridin-4-ylpyrrole-2-carboxylate
CID 44419829

Frequently Asked Questions

What is the IUPAC name of ethyl 4,6-diphenyl-1-pyridin-2-ylpyridin-1-ium-2-carboxylate;trifluoromethanesulfonate?
The IUPAC name of ethyl 4,6-diphenyl-1-pyridin-2-ylpyridin-1-ium-2-carboxylate;trifluoromethanesulfonate (CID 44888173) is ethyl 4,6-diphenyl-1-pyridin-2-ylpyridin-1-ium-2-carboxylate;trifluoromethanesulfonate.
What is the SMILES notation for ethyl 4,6-diphenyl-1-pyridin-2-ylpyridin-1-ium-2-carboxylate;trifluoromethanesulfonate?
The canonical SMILES for ethyl 4,6-diphenyl-1-pyridin-2-ylpyridin-1-ium-2-carboxylate;trifluoromethanesulfonate is CCOC(=O)c1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1ccccn1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of ethyl 4,6-diphenyl-1-pyridin-2-ylpyridin-1-ium-2-carboxylate;trifluoromethanesulfonate?
The InChIKey is GCIRFTHMFTXQEQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H21N2O2.CHF3O3S/c1-2-29-25(28)23-18-21(19-11-5-3-6-12-19)17-22(20-13-7-4-8-14-20)27(23)24-15-9-10-16-26-24;2-1(3,4)8(5,6)7/h3-18H,2H2,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of ethyl 4,6-diphenyl-1-pyridin-2-ylpyridin-1-ium-2-carboxylate;trifluoromethanesulfonate?
ethyl 4,6-diphenyl-1-pyridin-2-ylpyridin-1-ium-2-carboxylate;trifluoromethanesulfonate has a molecular weight of 530.52 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,6-diphenyl-1-pyridin-2-ylpyridin-1-ium-2-carboxylate;trifluoromethanesulfonate is sourced from PubChem (CID 44888173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).