ethyl 4,5-bis(2-methylphenyl)-3,6-bis(trifluoromethyl)pyridine-2-carboxylate

C24H19F6NO2 — CID 135029723

IUPACethyl 4,5-bis(2-methylphenyl)-3,6-bis(trifluoromethyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1nc(C(F)(F)F)c(-c2ccccc2C)c(-c2ccccc2C)c1C(F)(F)F
InChIInChI=1S/C24H19F6NO2/c1-4-33-22(32)20-19(23(25,26)27)17(15-11-7-5-9-13(15)2)18(21(31-20)24(28,29)30)16-12-8-6-10-14(16)3/h5-12H,4H2,1-3H3
InChIKeyFASAARYEJTYYBX-UHFFFAOYSA-N
MW467.41 g/mol
LogP7.25
Rot. Bonds4

About ethyl 4,5-bis(2-methylphenyl)-3,6-bis(trifluoromethyl)pyridine-2-carboxylate

ethyl 4,5-bis(2-methylphenyl)-3,6-bis(trifluoromethyl)pyridine-2-carboxylate (PubChem CID 135029723) has the molecular formula C24H19F6NO2 and a molecular weight of 467.41 g/mol. Its IUPAC name is ethyl 4,5-bis(2-methylphenyl)-3,6-bis(trifluoromethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-bis(2-methylphenyl)-3,6-bis(trifluoromethyl)pyridine-2-carboxylate
PubChem CID135029723
Molecular FormulaC24H19F6NO2
Molecular Weight467.41 g/mol
Exact Mass467.13
IUPAC Nameethyl 4,5-bis(2-methylphenyl)-3,6-bis(trifluoromethyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1nc(C(F)(F)F)c(-c2ccccc2C)c(-c2ccccc2C)c1C(F)(F)F
InChIInChI=1S/C24H19F6NO2/c1-4-33-22(32)20-19(23(25,26)27)17(15-11-7-5-9-13(15)2)18(21(31-20)24(28,29)30)16-12-8-6-10-14(16)3/h5-12H,4H2,1-3H3
InChIKeyFASAARYEJTYYBX-UHFFFAOYSA-N
XLogP7.25
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.41
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-bis(2-methylphenyl)-3,6-bis(trifluoromethyl)pyridine-2-carboxylate?
The IUPAC name of ethyl 4,5-bis(2-methylphenyl)-3,6-bis(trifluoromethyl)pyridine-2-carboxylate (CID 135029723) is ethyl 4,5-bis(2-methylphenyl)-3,6-bis(trifluoromethyl)pyridine-2-carboxylate.
What is the SMILES notation for ethyl 4,5-bis(2-methylphenyl)-3,6-bis(trifluoromethyl)pyridine-2-carboxylate?
The canonical SMILES for ethyl 4,5-bis(2-methylphenyl)-3,6-bis(trifluoromethyl)pyridine-2-carboxylate is CCOC(=O)c1nc(C(F)(F)F)c(-c2ccccc2C)c(-c2ccccc2C)c1C(F)(F)F.
What is the InChIKey of ethyl 4,5-bis(2-methylphenyl)-3,6-bis(trifluoromethyl)pyridine-2-carboxylate?
The InChIKey is FASAARYEJTYYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F6NO2/c1-4-33-22(32)20-19(23(25,26)27)17(15-11-7-5-9-13(15)2)18(21(31-20)24(28,29)30)16-12-8-6-10-14(16)3/h5-12H,4H2,1-3H3.
What are the key properties of ethyl 4,5-bis(2-methylphenyl)-3,6-bis(trifluoromethyl)pyridine-2-carboxylate?
ethyl 4,5-bis(2-methylphenyl)-3,6-bis(trifluoromethyl)pyridine-2-carboxylate has a molecular weight of 467.41 g/mol, XLogP of 7.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-bis(2-methylphenyl)-3,6-bis(trifluoromethyl)pyridine-2-carboxylate is sourced from PubChem (CID 135029723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).