2-phenyl-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-6-(trifluoromethyl)pyridine-3-carbonitrile

C22H17F3N6O — CID 123662630

IUPAC2-phenyl-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1cc(C(=O)N2CCN(c3ncccn3)CC2)c(C(F)(F)F)nc1-c1ccccc1
InChIInChI=1S/C22H17F3N6O/c23-22(24,25)19-17(13-16(14-26)18(29-19)15-5-2-1-3-6-15)20(32)30-9-11-31(12-10-30)21-27-7-4-8-28-21/h1-8,13H,9-12H2
InChIKeyCSSBRZJEDWJYCK-UHFFFAOYSA-N
MW438.41 g/mol
LogP3.39
Rot. Bonds3

About 2-phenyl-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-6-(trifluoromethyl)pyridine-3-carbonitrile

2-phenyl-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-6-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 123662630) has the molecular formula C22H17F3N6O and a molecular weight of 438.41 g/mol. Its IUPAC name is 2-phenyl-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-6-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-phenyl-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-6-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID123662630
Molecular FormulaC22H17F3N6O
Molecular Weight438.41 g/mol
Exact Mass438.14
IUPAC Name2-phenyl-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1cc(C(=O)N2CCN(c3ncccn3)CC2)c(C(F)(F)F)nc1-c1ccccc1
InChIInChI=1S/C22H17F3N6O/c23-22(24,25)19-17(13-16(14-26)18(29-19)15-5-2-1-3-6-15)20(32)30-9-11-31(12-10-30)21-27-7-4-8-28-21/h1-8,13H,9-12H2
InChIKeyCSSBRZJEDWJYCK-UHFFFAOYSA-N
XLogP3.39
TPSA86.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.41
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-6-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-phenyl-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-6-(trifluoromethyl)pyridine-3-carbonitrile (CID 123662630) is 2-phenyl-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-6-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-phenyl-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-6-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-phenyl-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-6-(trifluoromethyl)pyridine-3-carbonitrile is N#Cc1cc(C(=O)N2CCN(c3ncccn3)CC2)c(C(F)(F)F)nc1-c1ccccc1.
What is the InChIKey of 2-phenyl-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-6-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is CSSBRZJEDWJYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N6O/c23-22(24,25)19-17(13-16(14-26)18(29-19)15-5-2-1-3-6-15)20(32)30-9-11-31(12-10-30)21-27-7-4-8-28-21/h1-8,13H,9-12H2.
What are the key properties of 2-phenyl-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-6-(trifluoromethyl)pyridine-3-carbonitrile?
2-phenyl-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-6-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 438.41 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-6-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 123662630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).