ethyl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;methyl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-[methoxy(methyl)carbamoyl]phenyl]pyridine-2-carboxylate;propan-2-yl 6-(2-phenylethyl)pyridine-2-carboxylate;propan-2-yl 6-(2-phenylethynyl)pyridine-2-carboxylate;prop-2-enyl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate

C97H88F9N7O14 — CID 167662769

IUPACethyl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;methyl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-[methoxy(methyl)carbamoyl]phenyl]pyridine-2-carboxylate;propan-2-yl 6-(2-phenylethyl)pyridine-2-carboxylate;propan-2-yl 6-(2-phenylethynyl)pyridine-2-carboxylate;prop-2-enyl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate
SMILESC=CCOC(=O)c1cccc(-c2ccc(C(F)(F)F)cc2)n1.CC(C)OC(=O)c1cccc(C#Cc2ccccc2)n1.CC(C)OC(=O)c1cccc(CCc2ccccc2)n1.CCOC(=O)c1cccc(-c2ccc(C(F)(F)F)cc2)n1.COC(=O)c1cccc(-c2ccc(C(F)(F)F)cc2)n1.CON(C)C(=O)c1ccc(-c2cccc(C(=O)OC(C)C)n2)cc1
InChIInChI=1S/C18H20N2O4.C17H19NO2.C17H15NO2.C16H12F3NO2.C15H12F3NO2.C14H10F3NO2/c1-12(2)24-18(22)16-7-5-6-15(19-16)13-8-10-14(11-9-13)17(21)20(3)23-4;2*1-13(2)20-17(19)16-10-6-9-15(18-16)12-11-14-7-4-3-5-8-14;1-2-10-22-15(21)14-5-3-4-13(20-14)11-6-8-12(9-7-11)16(17,18)19;1-2-21-14(20)13-5-3-4-12(19-13)10-6-8-11(9-7-10)15(16,17)18;1-20-13(19)12-4-2-3-11(18-12)9-5-7-10(8-6-9)14(15,16)17/h5-12H,1-4H3;3-10,13H,11-12H2,1-2H3;3-10,13H,1-2H3;2-9H,1,10H2;3-9H,2H2,1H3;2-8H,1H3
InChIKeySELXIUPHINHZMW-UHFFFAOYSA-N
MW1746.79 g/mol
LogP21.03
Rot. Bonds21

About ethyl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;methyl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-[methoxy(methyl)carbamoyl]phenyl]pyridine-2-carboxylate;propan-2-yl 6-(2-phenylethyl)pyridine-2-carboxylate;propan-2-yl 6-(2-phenylethynyl)pyridine-2-carboxylate;prop-2-enyl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate

ethyl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;methyl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-[methoxy(methyl)carbamoyl]phenyl]pyridine-2-carboxylate;propan-2-yl 6-(2-phenylethyl)pyridine-2-carboxylate;propan-2-yl 6-(2-phenylethynyl)pyridine-2-carboxylate;prop-2-enyl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate (PubChem CID 167662769) has the molecular formula C97H88F9N7O14 and a molecular weight of 1746.79 g/mol. Its IUPAC name is ethyl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;methyl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-[methoxy(methyl)carbamoyl]phenyl]pyridine-2-carboxylate;propan-2-yl 6-(2-phenylethyl)pyridine-2-carboxylate;propan-2-yl 6-(2-phenylethynyl)pyridine-2-carboxylate;prop-2-enyl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;methyl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-[methoxy(methyl)carbamoyl]phenyl]pyridine-2-carboxylate;propan-2-yl 6-(2-phenylethyl)pyridine-2-carboxylate;propan-2-yl 6-(2-phenylethynyl)pyridine-2-carboxylate;prop-2-enyl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate
PubChem CID167662769
Molecular FormulaC97H88F9N7O14
Molecular Weight1746.79 g/mol
Exact Mass1745.62
IUPAC Nameethyl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;methyl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-[methoxy(methyl)carbamoyl]phenyl]pyridine-2-carboxylate;propan-2-yl 6-(2-phenylethyl)pyridine-2-carboxylate;propan-2-yl 6-(2-phenylethynyl)pyridine-2-carboxylate;prop-2-enyl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate
SMILESC=CCOC(=O)c1cccc(-c2ccc(C(F)(F)F)cc2)n1.CC(C)OC(=O)c1cccc(C#Cc2ccccc2)n1.CC(C)OC(=O)c1cccc(CCc2ccccc2)n1.CCOC(=O)c1cccc(-c2ccc(C(F)(F)F)cc2)n1.COC(=O)c1cccc(-c2ccc(C(F)(F)F)cc2)n1.CON(C)C(=O)c1ccc(-c2cccc(C(=O)OC(C)C)n2)cc1
InChIInChI=1S/C18H20N2O4.C17H19NO2.C17H15NO2.C16H12F3NO2.C15H12F3NO2.C14H10F3NO2/c1-12(2)24-18(22)16-7-5-6-15(19-16)13-8-10-14(11-9-13)17(21)20(3)23-4;2*1-13(2)20-17(19)16-10-6-9-15(18-16)12-11-14-7-4-3-5-8-14;1-2-10-22-15(21)14-5-3-4-13(20-14)11-6-8-12(9-7-11)16(17,18)19;1-2-21-14(20)13-5-3-4-12(19-13)10-6-8-11(9-7-10)15(16,17)18;1-20-13(19)12-4-2-3-11(18-12)9-5-7-10(8-6-9)14(15,16)17/h5-12H,1-4H3;3-10,13H,11-12H2,1-2H3;3-10,13H,1-2H3;2-9H,1,10H2;3-9H,2H2,1H3;2-8H,1H3
InChIKeySELXIUPHINHZMW-UHFFFAOYSA-N
XLogP21.03
TPSA264.68 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds21
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001746.79
LogP ≤ 521.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;methyl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-[methoxy(methyl)carbamoyl]phenyl]pyridine-2-carboxylate;propan-2-yl 6-(2-phenylethyl)pyridine-2-carboxylate;propan-2-yl 6-(2-phenylethynyl)pyridine-2-carboxylate;prop-2-enyl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate with MolForge

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Related Compounds

Ethyl 6-phenylpyridine-2-carboxylate;methyl 4-methoxy-6-[4-(methoxymethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(dimethylcarbamoyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(2,2,2-trifluoroethoxy)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(trifluoromethoxy)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate
CID 167543315
Propan-2-yl 6-[2-fluoro-4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate
CID 167546627
Ethyl 6-(4-octoxyphenyl)pyridine-2-carboxylate;ethyl 6-phenylpyridine-2-carboxylate;methyl 4-methoxy-6-[4-(methoxymethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(dimethylcarbamoyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-(4-propylphenyl)pyridine-2-carboxylate;propan-2-yl 6-[4-(2,2,2-trifluoroethoxy)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(trifluoromethoxy)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate
CID 167657602
[(2S)-1,1,1-trifluorooctan-2-yl] 6-[4-[6-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonyl-2-pyridinyl]phenyl]pyridine-2-carboxylate
CID 169018230
1,1,1-Trifluorooctan-2-yl 6-[4-[6-(1,1,1-trifluorooctan-2-yloxycarbonyl)-2-pyridinyl]phenyl]pyridine-2-carboxylate
CID 169757972
Dibenzyl 4-[4-[2,6-bis(phenylmethoxycarbonyl)-4-pyridinyl]phenyl]pyridine-2,6-dicarboxylate
CID 139147934
Ethyl 5-(4-ethylphenyl)-1-oxido-6-phenylpyridin-1-ium-2-carboxylate;ethyl 5-(4-ethylphenyl)-6-phenylpyridine-2-carboxylate;methyl 5-(4-ethylphenyl)-1-oxido-6-phenylpyridin-1-ium-2-carboxylate
CID 158255538
bis(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl) benzene-1,4-dicarboxylate;bis(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl) butanedioate;bis(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl) decanedioate;N-methyl-N-[2,2,6,6-tetramethyl-1-(1-phenylethoxy)piperidin-4-yl]acetamide;[2,2,6,6-tetramethyl-1-(1-phenylethoxy)piperidin-4-yl] benzoate;[2,2,6,6-tetramethyl-1-(1-phenylethoxy)piperidin-4-yl] pyridine-2-carboxylate
CID 159124730
bis(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl) benzene-1,4-dicarboxylate;bis(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl) butanedioate;bis(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl) decanedioate;N-methyl-N-[2,2,6,6-tetramethyl-1-(1-phenylethoxy)piperidin-4-yl]acetamide;[2,2,6,6-tetramethyl-1-(1-phenylethoxy)piperidin-4-yl] benzoate;[2,2,6,6-tetramethyl-1-(1-phenylethoxy)piperidin-4-yl] pentanoate;[2,2,6,6-tetramethyl-1-(1-phenylethoxy)piperidin-4-yl] propanoate;[2,2,6,6-tetramethyl-1-(1-phenylethoxy)piperidin-4-yl] pyridine-2-carboxylate
CID 159664301
bis(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl) butanedioate;4-methoxy-2,2,6,6-tetramethyl-1-(1-phenylethoxy)piperidine;N-methyl-N-[2,2,6,6-tetramethyl-1-(1-phenylethoxy)piperidin-4-yl]acetamide;[2,2,6,6-tetramethyl-1-(1-phenylethoxy)piperidin-4-yl] acetate;[2,2,6,6-tetramethyl-1-(1-phenylethoxy)piperidin-4-yl] benzoate;[2,2,6,6-tetramethyl-1-(1-phenylethoxy)piperidin-4-yl] pentanoate;[2,2,6,6-tetramethyl-1-(1-phenylethoxy)piperidin-4-yl] propanoate;[2,2,6,6-tetramethyl-1-(1-phenylethoxy)piperidin-4-yl] pyridine-2-carboxylate
CID 161100810
N-methyl-N-[2,2,6,6-tetramethyl-1-(1-phenylethoxy)piperidin-4-yl]acetamide;[2,2,6,6-tetramethyl-1-(1-phenylethoxy)piperidin-4-yl] acetate;[2,2,6,6-tetramethyl-1-(1-phenylethoxy)piperidin-4-yl] benzoate;[2,2,6,6-tetramethyl-1-(1-phenylethoxy)piperidin-4-yl] butanoate;[2,2,6,6-tetramethyl-1-(1-phenylethoxy)piperidin-4-yl] hexanoate;[2,2,6,6-tetramethyl-1-(1-phenylethoxy)piperidin-4-yl] pentanoate;[2,2,6,6-tetramethyl-1-(1-phenylethoxy)piperidin-4-yl] propanoate;[2,2,6,6-tetramethyl-1-(1-phenylethoxy)piperidin-4-yl] pyridine-2-carboxylate
CID 161299831
but-3-yn-2-yl 6-(4-propylphenyl)pyridine-2-carboxylate;1-phenylethyl 6-(4-ethoxyphenyl)pyridine-2-carboxylate;2-phenylethyl 6-(4-ethoxyphenyl)pyridine-2-carboxylate;[(E)-3-phenylprop-2-enyl] 6-(4-ethoxyphenyl)pyridine-2-carboxylate;propan-2-yl 6-[(E)-2-phenylethenyl]pyridine-2-carboxylate
CID 167697394

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;methyl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-[methoxy(methyl)carbamoyl]phenyl]pyridine-2-carboxylate;propan-2-yl 6-(2-phenylethyl)pyridine-2-carboxylate;propan-2-yl 6-(2-phenylethynyl)pyridine-2-carboxylate;prop-2-enyl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate?
The IUPAC name of ethyl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;methyl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-[methoxy(methyl)carbamoyl]phenyl]pyridine-2-carboxylate;propan-2-yl 6-(2-phenylethyl)pyridine-2-carboxylate;propan-2-yl 6-(2-phenylethynyl)pyridine-2-carboxylate;prop-2-enyl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate (CID 167662769) is ethyl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;methyl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-[methoxy(methyl)carbamoyl]phenyl]pyridine-2-carboxylate;propan-2-yl 6-(2-phenylethyl)pyridine-2-carboxylate;propan-2-yl 6-(2-phenylethynyl)pyridine-2-carboxylate;prop-2-enyl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;methyl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-[methoxy(methyl)carbamoyl]phenyl]pyridine-2-carboxylate;propan-2-yl 6-(2-phenylethyl)pyridine-2-carboxylate;propan-2-yl 6-(2-phenylethynyl)pyridine-2-carboxylate;prop-2-enyl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;methyl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-[methoxy(methyl)carbamoyl]phenyl]pyridine-2-carboxylate;propan-2-yl 6-(2-phenylethyl)pyridine-2-carboxylate;propan-2-yl 6-(2-phenylethynyl)pyridine-2-carboxylate;prop-2-enyl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate is C=CCOC(=O)c1cccc(-c2ccc(C(F)(F)F)cc2)n1.CC(C)OC(=O)c1cccc(C#Cc2ccccc2)n1.CC(C)OC(=O)c1cccc(CCc2ccccc2)n1.CCOC(=O)c1cccc(-c2ccc(C(F)(F)F)cc2)n1.COC(=O)c1cccc(-c2ccc(C(F)(F)F)cc2)n1.CON(C)C(=O)c1ccc(-c2cccc(C(=O)OC(C)C)n2)cc1.
What is the InChIKey of ethyl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;methyl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-[methoxy(methyl)carbamoyl]phenyl]pyridine-2-carboxylate;propan-2-yl 6-(2-phenylethyl)pyridine-2-carboxylate;propan-2-yl 6-(2-phenylethynyl)pyridine-2-carboxylate;prop-2-enyl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate?
The InChIKey is SELXIUPHINHZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4.C17H19NO2.C17H15NO2.C16H12F3NO2.C15H12F3NO2.C14H10F3NO2/c1-12(2)24-18(22)16-7-5-6-15(19-16)13-8-10-14(11-9-13)17(21)20(3)23-4;2*1-13(2)20-17(19)16-10-6-9-15(18-16)12-11-14-7-4-3-5-8-14;1-2-10-22-15(21)14-5-3-4-13(20-14)11-6-8-12(9-7-11)16(17,18)19;1-2-21-14(20)13-5-3-4-12(19-13)10-6-8-11(9-7-10)15(16,17)18;1-20-13(19)12-4-2-3-11(18-12)9-5-7-10(8-6-9)14(15,16)17/h5-12H,1-4H3;3-10,13H,11-12H2,1-2H3;3-10,13H,1-2H3;2-9H,1,10H2;3-9H,2H2,1H3;2-8H,1H3.
What are the key properties of ethyl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;methyl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-[methoxy(methyl)carbamoyl]phenyl]pyridine-2-carboxylate;propan-2-yl 6-(2-phenylethyl)pyridine-2-carboxylate;propan-2-yl 6-(2-phenylethynyl)pyridine-2-carboxylate;prop-2-enyl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate?
ethyl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;methyl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-[methoxy(methyl)carbamoyl]phenyl]pyridine-2-carboxylate;propan-2-yl 6-(2-phenylethyl)pyridine-2-carboxylate;propan-2-yl 6-(2-phenylethynyl)pyridine-2-carboxylate;prop-2-enyl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate has a molecular weight of 1746.79 g/mol, XLogP of 21.03, 21 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;methyl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate;propan-2-yl 6-[4-[methoxy(methyl)carbamoyl]phenyl]pyridine-2-carboxylate;propan-2-yl 6-(2-phenylethyl)pyridine-2-carboxylate;propan-2-yl 6-(2-phenylethynyl)pyridine-2-carboxylate;prop-2-enyl 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate is sourced from PubChem (CID 167662769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).