6-(3-methylphenyl)-2-oxo-1-(pyridin-4-ylmethyl)-4-(trifluoromethyl)pyridine-3-carbonitrile

C20H14F3N3O — CID 67340270

IUPAC6-(3-methylphenyl)-2-oxo-1-(pyridin-4-ylmethyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1cccc(-c2cc(C(F)(F)F)c(C#N)c(=O)n2Cc2ccncc2)c1
InChIInChI=1S/C20H14F3N3O/c1-13-3-2-4-15(9-13)18-10-17(20(21,22)23)16(11-24)19(27)26(18)12-14-5-7-25-8-6-14/h2-10H,12H2,1H3
InChIKeyYGUCFUTXHPHOST-UHFFFAOYSA-N
MW369.35 g/mol
LogP4.16
Rot. Bonds3

About 6-(3-methylphenyl)-2-oxo-1-(pyridin-4-ylmethyl)-4-(trifluoromethyl)pyridine-3-carbonitrile

6-(3-methylphenyl)-2-oxo-1-(pyridin-4-ylmethyl)-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 67340270) has the molecular formula C20H14F3N3O and a molecular weight of 369.35 g/mol. Its IUPAC name is 6-(3-methylphenyl)-2-oxo-1-(pyridin-4-ylmethyl)-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(3-methylphenyl)-2-oxo-1-(pyridin-4-ylmethyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID67340270
Molecular FormulaC20H14F3N3O
Molecular Weight369.35 g/mol
Exact Mass369.11
IUPAC Name6-(3-methylphenyl)-2-oxo-1-(pyridin-4-ylmethyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1cccc(-c2cc(C(F)(F)F)c(C#N)c(=O)n2Cc2ccncc2)c1
InChIInChI=1S/C20H14F3N3O/c1-13-3-2-4-15(9-13)18-10-17(20(21,22)23)16(11-24)19(27)26(18)12-14-5-7-25-8-6-14/h2-10H,12H2,1H3
InChIKeyYGUCFUTXHPHOST-UHFFFAOYSA-N
XLogP4.16
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.35
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(3-methylphenyl)-2-oxo-1-(pyridin-4-ylmethyl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 6-(3-methylphenyl)-2-oxo-1-(pyridin-4-ylmethyl)-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 67340270) is 6-(3-methylphenyl)-2-oxo-1-(pyridin-4-ylmethyl)-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-(3-methylphenyl)-2-oxo-1-(pyridin-4-ylmethyl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-(3-methylphenyl)-2-oxo-1-(pyridin-4-ylmethyl)-4-(trifluoromethyl)pyridine-3-carbonitrile is Cc1cccc(-c2cc(C(F)(F)F)c(C#N)c(=O)n2Cc2ccncc2)c1.
What is the InChIKey of 6-(3-methylphenyl)-2-oxo-1-(pyridin-4-ylmethyl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is YGUCFUTXHPHOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3O/c1-13-3-2-4-15(9-13)18-10-17(20(21,22)23)16(11-24)19(27)26(18)12-14-5-7-25-8-6-14/h2-10H,12H2,1H3.
What are the key properties of 6-(3-methylphenyl)-2-oxo-1-(pyridin-4-ylmethyl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
6-(3-methylphenyl)-2-oxo-1-(pyridin-4-ylmethyl)-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 369.35 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methylphenyl)-2-oxo-1-(pyridin-4-ylmethyl)-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 67340270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).