2-[(3E)-hexa-1,3,5-trien-3-yl]-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-6-(trifluoromethyl)pyridine-3-carbonitrile

C22H19F3N6O — CID 144801696

IUPAC2-[(3E)-hexa-1,3,5-trien-3-yl]-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESC=C/C=C(\C=C)c1nc(C(F)(F)F)c(C(=O)N2CCN(c3ncccn3)CC2)cc1C#N
InChIInChI=1S/C22H19F3N6O/c1-3-6-15(4-2)18-16(14-26)13-17(19(29-18)22(23,24)25)20(32)30-9-11-31(12-10-30)21-27-7-5-8-28-21/h3-8,13H,1-2,9-12H2/b15-6+
InChIKeyXOARKSOJNRIAFC-GIDUJCDVSA-N
MW440.43 g/mol
LogP3.48
Rot. Bonds5

About 2-[(3E)-hexa-1,3,5-trien-3-yl]-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-6-(trifluoromethyl)pyridine-3-carbonitrile

2-[(3E)-hexa-1,3,5-trien-3-yl]-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-6-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 144801696) has the molecular formula C22H19F3N6O and a molecular weight of 440.43 g/mol. Its IUPAC name is 2-[(3E)-hexa-1,3,5-trien-3-yl]-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-6-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(3E)-hexa-1,3,5-trien-3-yl]-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-6-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID144801696
Molecular FormulaC22H19F3N6O
Molecular Weight440.43 g/mol
Exact Mass440.16
IUPAC Name2-[(3E)-hexa-1,3,5-trien-3-yl]-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESC=C/C=C(\C=C)c1nc(C(F)(F)F)c(C(=O)N2CCN(c3ncccn3)CC2)cc1C#N
InChIInChI=1S/C22H19F3N6O/c1-3-6-15(4-2)18-16(14-26)13-17(19(29-18)22(23,24)25)20(32)30-9-11-31(12-10-30)21-27-7-5-8-28-21/h3-8,13H,1-2,9-12H2/b15-6+
InChIKeyXOARKSOJNRIAFC-GIDUJCDVSA-N
XLogP3.48
TPSA86.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-(4-phenylpiperazine-1-carbonyl)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 144801690
2-phenyl-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 123662630
(4-pyrimidin-2-ylpiperazin-1-yl)-[4-(trifluoromethyl)-1,3-thiazol-5-yl]methanone
CID 84556925
2-[4-[2-[3-(trifluoromethyl)anilino]pyridine-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 55460419
(5-bromo-2-hydroxyphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 17452341
(4-pyrimidin-2-ylpiperazin-1-yl)-[4-[3-(trifluoromethyl)phenyl]phenyl]methanone
CID 15950720
2-[4-(4-methoxypyrimidin-2-yl)piperazine-1-carbonyl]benzonitrile;hydrochloride
CID 10269857
(4-pyrimidin-2-ylpiperazin-1-yl)-[2-(trifluoromethyl)-1,3-benzothiazol-6-yl]methanone
CID 29139690
1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione
CID 3412822
(2-chloroquinolin-4-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 8010507
N-(2-cyanophenyl)-2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 108501653
[4-(2-fluorophenyl)-2-(trifluoromethyl)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 69149809

Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-hexa-1,3,5-trien-3-yl]-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-6-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-[(3E)-hexa-1,3,5-trien-3-yl]-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-6-(trifluoromethyl)pyridine-3-carbonitrile (CID 144801696) is 2-[(3E)-hexa-1,3,5-trien-3-yl]-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-6-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[(3E)-hexa-1,3,5-trien-3-yl]-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-6-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[(3E)-hexa-1,3,5-trien-3-yl]-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-6-(trifluoromethyl)pyridine-3-carbonitrile is C=C/C=C(\C=C)c1nc(C(F)(F)F)c(C(=O)N2CCN(c3ncccn3)CC2)cc1C#N.
What is the InChIKey of 2-[(3E)-hexa-1,3,5-trien-3-yl]-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-6-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is XOARKSOJNRIAFC-GIDUJCDVSA-N. The full InChI is InChI=1S/C22H19F3N6O/c1-3-6-15(4-2)18-16(14-26)13-17(19(29-18)22(23,24)25)20(32)30-9-11-31(12-10-30)21-27-7-5-8-28-21/h3-8,13H,1-2,9-12H2/b15-6+.
What are the key properties of 2-[(3E)-hexa-1,3,5-trien-3-yl]-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-6-(trifluoromethyl)pyridine-3-carbonitrile?
2-[(3E)-hexa-1,3,5-trien-3-yl]-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-6-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 440.43 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-hexa-1,3,5-trien-3-yl]-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-6-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 144801696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).