6-(4-methylphenyl)-2-oxo-4-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonitrile

C22H14F6N2O — CID 87958234

IUPAC6-(4-methylphenyl)-2-oxo-4-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonitrile
SMILESCc1ccc(-c2cc(C(F)(F)F)c(C#N)c(=O)n2Cc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H14F6N2O/c1-13-2-6-15(7-3-13)19-10-18(22(26,27)28)17(11-29)20(31)30(19)12-14-4-8-16(9-5-14)21(23,24)25/h2-10H,12H2,1H3
InChIKeyXAUXDCZGQBACDZ-UHFFFAOYSA-N
MW436.36 g/mol
LogP5.78
Rot. Bonds3

About 6-(4-methylphenyl)-2-oxo-4-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonitrile

6-(4-methylphenyl)-2-oxo-4-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonitrile (PubChem CID 87958234) has the molecular formula C22H14F6N2O and a molecular weight of 436.36 g/mol. Its IUPAC name is 6-(4-methylphenyl)-2-oxo-4-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(4-methylphenyl)-2-oxo-4-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonitrile
PubChem CID87958234
Molecular FormulaC22H14F6N2O
Molecular Weight436.36 g/mol
Exact Mass436.10
IUPAC Name6-(4-methylphenyl)-2-oxo-4-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonitrile
SMILESCc1ccc(-c2cc(C(F)(F)F)c(C#N)c(=O)n2Cc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H14F6N2O/c1-13-2-6-15(7-3-13)19-10-18(22(26,27)28)17(11-29)20(31)30(19)12-14-4-8-16(9-5-14)21(23,24)25/h2-10H,12H2,1H3
InChIKeyXAUXDCZGQBACDZ-UHFFFAOYSA-N
XLogP5.78
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.36
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methylphenyl)-2-oxo-4-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonitrile?
The IUPAC name of 6-(4-methylphenyl)-2-oxo-4-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonitrile (CID 87958234) is 6-(4-methylphenyl)-2-oxo-4-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-(4-methylphenyl)-2-oxo-4-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-(4-methylphenyl)-2-oxo-4-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonitrile is Cc1ccc(-c2cc(C(F)(F)F)c(C#N)c(=O)n2Cc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 6-(4-methylphenyl)-2-oxo-4-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonitrile?
The InChIKey is XAUXDCZGQBACDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F6N2O/c1-13-2-6-15(7-3-13)19-10-18(22(26,27)28)17(11-29)20(31)30(19)12-14-4-8-16(9-5-14)21(23,24)25/h2-10H,12H2,1H3.
What are the key properties of 6-(4-methylphenyl)-2-oxo-4-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonitrile?
6-(4-methylphenyl)-2-oxo-4-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonitrile has a molecular weight of 436.36 g/mol, XLogP of 5.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylphenyl)-2-oxo-4-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 87958234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).