ethyl 2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylate;2-(4-fluorophenyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid

C27H18F7N3O4 — CID 87801988

IUPACethyl 2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylate;2-(4-fluorophenyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCCOC(=O)c1ccc(C(F)(F)F)nc1-c1ccccn1.O=C(O)c1ccc(C(F)(F)F)nc1-c1ccc(F)cc1
InChIInChI=1S/C14H11F3N2O2.C13H7F4NO2/c1-2-21-13(20)9-6-7-11(14(15,16)17)19-12(9)10-5-3-4-8-18-10;14-8-3-1-7(2-4-8)11-9(12(19)20)5-6-10(18-11)13(15,16)17/h3-8H,2H2,1H3;1-6H,(H,19,20)
InChIKeyLNGXZRHZPZTCRD-UHFFFAOYSA-N
MW581.44 g/mol
LogP6.94
Rot. Bonds5

About ethyl 2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylate;2-(4-fluorophenyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid

ethyl 2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylate;2-(4-fluorophenyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 87801988) has the molecular formula C27H18F7N3O4 and a molecular weight of 581.44 g/mol. Its IUPAC name is ethyl 2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylate;2-(4-fluorophenyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Nameethyl 2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylate;2-(4-fluorophenyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID87801988
Molecular FormulaC27H18F7N3O4
Molecular Weight581.44 g/mol
Exact Mass581.12
IUPAC Nameethyl 2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylate;2-(4-fluorophenyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCCOC(=O)c1ccc(C(F)(F)F)nc1-c1ccccn1.O=C(O)c1ccc(C(F)(F)F)nc1-c1ccc(F)cc1
InChIInChI=1S/C14H11F3N2O2.C13H7F4NO2/c1-2-21-13(20)9-6-7-11(14(15,16)17)19-12(9)10-5-3-4-8-18-10;14-8-3-1-7(2-4-8)11-9(12(19)20)5-6-10(18-11)13(15,16)17/h3-8H,2H2,1H3;1-6H,(H,19,20)
InChIKeyLNGXZRHZPZTCRD-UHFFFAOYSA-N
XLogP6.94
TPSA102.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.44
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2,2'-Bipyridine)-5,5'-dicarboxylic acid
CID 192744
2,2'-Bipyridine-3,3'-dicarboxylic Acid
CID 681885
4'-(Methoxycarbonyl)-[2,2'-bipyridine]-4-carboxylic acid
CID 25138011
(2,2'-Bipyridine)-5-carboxylic acid
CID 192752
4,4'-Dimethyl [2,2'-bipyridine]-4,4'-dicarboxylate
CID 326419
2,2'-Bipyridine-4,5'-dicarboxylic acid
CID 60018837
Diethyl 2,6-dimethyl-2',4-bipyridine-3,5-dicarboxylate
CID 1070616
Diethyl [2,2'-bipyridine]-4,4'-dicarboxylate
CID 12088573
2-[4-(2-Fluorophenyl)phenyl]-3-methyl-6-(trifluoromethyl)-1,7-naphthyridine-4-carboxylic acid
CID 145968875
2,2'-Bipyridine-4,4'-dicarboxylic acid
CID 688094
US10201546, Example 8
CID 118031252
2,2':6',2''-Terpyridine-4'-carboxylic Acid
CID 2762749

Frequently Asked Questions

What is the IUPAC name of ethyl 2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylate;2-(4-fluorophenyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of ethyl 2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylate;2-(4-fluorophenyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid (CID 87801988) is ethyl 2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylate;2-(4-fluorophenyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for ethyl 2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylate;2-(4-fluorophenyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for ethyl 2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylate;2-(4-fluorophenyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid is CCOC(=O)c1ccc(C(F)(F)F)nc1-c1ccccn1.O=C(O)c1ccc(C(F)(F)F)nc1-c1ccc(F)cc1.
What is the InChIKey of ethyl 2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylate;2-(4-fluorophenyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is LNGXZRHZPZTCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O2.C13H7F4NO2/c1-2-21-13(20)9-6-7-11(14(15,16)17)19-12(9)10-5-3-4-8-18-10;14-8-3-1-7(2-4-8)11-9(12(19)20)5-6-10(18-11)13(15,16)17/h3-8H,2H2,1H3;1-6H,(H,19,20).
What are the key properties of ethyl 2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylate;2-(4-fluorophenyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid?
ethyl 2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylate;2-(4-fluorophenyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 581.44 g/mol, XLogP of 6.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylate;2-(4-fluorophenyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 87801988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).