2-[2-(4-methoxyphenyl)-2-oxoethoxy]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile

C22H15F3N2O3 — CID 2728490

IUPAC2-[2-(4-methoxyphenyl)-2-oxoethoxy]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCOc1ccc(C(=O)COc2nc(-c3ccccc3)cc(C(F)(F)F)c2C#N)cc1
InChIInChI=1S/C22H15F3N2O3/c1-29-16-9-7-15(8-10-16)20(28)13-30-21-17(12-26)18(22(23,24)25)11-19(27-21)14-5-3-2-4-6-14/h2-11H,13H2,1H3
InChIKeyMCFZCCGXXHZJGJ-UHFFFAOYSA-N
MW412.37 g/mol
LogP4.91
Rot. Bonds6

About 2-[2-(4-methoxyphenyl)-2-oxoethoxy]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile

2-[2-(4-methoxyphenyl)-2-oxoethoxy]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 2728490) has the molecular formula C22H15F3N2O3 and a molecular weight of 412.37 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenyl)-2-oxoethoxy]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(4-methoxyphenyl)-2-oxoethoxy]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID2728490
Molecular FormulaC22H15F3N2O3
Molecular Weight412.37 g/mol
Exact Mass412.10
IUPAC Name2-[2-(4-methoxyphenyl)-2-oxoethoxy]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCOc1ccc(C(=O)COc2nc(-c3ccccc3)cc(C(F)(F)F)c2C#N)cc1
InChIInChI=1S/C22H15F3N2O3/c1-29-16-9-7-15(8-10-16)20(28)13-30-21-17(12-26)18(22(23,24)25)11-19(27-21)14-5-3-2-4-6-14/h2-11H,13H2,1H3
InChIKeyMCFZCCGXXHZJGJ-UHFFFAOYSA-N
XLogP4.91
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.37
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyphenyl)-2-oxoethoxy]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-[2-(4-methoxyphenyl)-2-oxoethoxy]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 2728490) is 2-[2-(4-methoxyphenyl)-2-oxoethoxy]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-(4-methoxyphenyl)-2-oxoethoxy]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[2-(4-methoxyphenyl)-2-oxoethoxy]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile is COc1ccc(C(=O)COc2nc(-c3ccccc3)cc(C(F)(F)F)c2C#N)cc1.
What is the InChIKey of 2-[2-(4-methoxyphenyl)-2-oxoethoxy]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is MCFZCCGXXHZJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2O3/c1-29-16-9-7-15(8-10-16)20(28)13-30-21-17(12-26)18(22(23,24)25)11-19(27-21)14-5-3-2-4-6-14/h2-11H,13H2,1H3.
What are the key properties of 2-[2-(4-methoxyphenyl)-2-oxoethoxy]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
2-[2-(4-methoxyphenyl)-2-oxoethoxy]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 412.37 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyphenyl)-2-oxoethoxy]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 2728490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).