(5E)-2-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-[(2E)-3-(2,3-dimethylimidazol-4-yl)penta-2,4-dienylidene]-4H-pyridine

C22H28F2N4 — CID 166954615

IUPAC(5E)-2-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-[(2E)-3-(2,3-dimethylimidazol-4-yl)penta-2,4-dienylidene]-4H-pyridine
SMILESC=C/C(=C\C=C1\C=NC(C2CCN(CC(F)F)CC2)=CC1)c1cnc(C)n1C
InChIInChI=1S/C22H28F2N4/c1-4-18(21-14-25-16(2)27(21)3)7-5-17-6-8-20(26-13-17)19-9-11-28(12-10-19)15-22(23)24/h4-5,7-8,13-14,19,22H,1,6,9-12,15H2,2-3H3/b17-5+,18-7+
InChIKeyZIBIYEBQCKABNY-OTUYTANFSA-N
MW386.49 g/mol
LogP4.56
Rot. Bonds6

About (5E)-2-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-[(2E)-3-(2,3-dimethylimidazol-4-yl)penta-2,4-dienylidene]-4H-pyridine

(5E)-2-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-[(2E)-3-(2,3-dimethylimidazol-4-yl)penta-2,4-dienylidene]-4H-pyridine (PubChem CID 166954615) has the molecular formula C22H28F2N4 and a molecular weight of 386.49 g/mol. Its IUPAC name is (5E)-2-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-[(2E)-3-(2,3-dimethylimidazol-4-yl)penta-2,4-dienylidene]-4H-pyridine.

Molecular Properties

Compound Name(5E)-2-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-[(2E)-3-(2,3-dimethylimidazol-4-yl)penta-2,4-dienylidene]-4H-pyridine
PubChem CID166954615
Molecular FormulaC22H28F2N4
Molecular Weight386.49 g/mol
Exact Mass386.23
IUPAC Name(5E)-2-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-[(2E)-3-(2,3-dimethylimidazol-4-yl)penta-2,4-dienylidene]-4H-pyridine
SMILESC=C/C(=C\C=C1\C=NC(C2CCN(CC(F)F)CC2)=CC1)c1cnc(C)n1C
InChIInChI=1S/C22H28F2N4/c1-4-18(21-14-25-16(2)27(21)3)7-5-17-6-8-20(26-13-17)19-9-11-28(12-10-19)15-22(23)24/h4-5,7-8,13-14,19,22H,1,6,9-12,15H2,2-3H3/b17-5+,18-7+
InChIKeyZIBIYEBQCKABNY-OTUYTANFSA-N
XLogP4.56
TPSA33.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5E)-2-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-[(2E)-3-(2,3-dimethylimidazol-4-yl)penta-2,4-dienylidene]-4H-pyridine?
The IUPAC name of (5E)-2-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-[(2E)-3-(2,3-dimethylimidazol-4-yl)penta-2,4-dienylidene]-4H-pyridine (CID 166954615) is (5E)-2-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-[(2E)-3-(2,3-dimethylimidazol-4-yl)penta-2,4-dienylidene]-4H-pyridine.
What is the SMILES notation for (5E)-2-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-[(2E)-3-(2,3-dimethylimidazol-4-yl)penta-2,4-dienylidene]-4H-pyridine?
The canonical SMILES for (5E)-2-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-[(2E)-3-(2,3-dimethylimidazol-4-yl)penta-2,4-dienylidene]-4H-pyridine is C=C/C(=C\C=C1\C=NC(C2CCN(CC(F)F)CC2)=CC1)c1cnc(C)n1C.
What is the InChIKey of (5E)-2-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-[(2E)-3-(2,3-dimethylimidazol-4-yl)penta-2,4-dienylidene]-4H-pyridine?
The InChIKey is ZIBIYEBQCKABNY-OTUYTANFSA-N. The full InChI is InChI=1S/C22H28F2N4/c1-4-18(21-14-25-16(2)27(21)3)7-5-17-6-8-20(26-13-17)19-9-11-28(12-10-19)15-22(23)24/h4-5,7-8,13-14,19,22H,1,6,9-12,15H2,2-3H3/b17-5+,18-7+.
What are the key properties of (5E)-2-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-[(2E)-3-(2,3-dimethylimidazol-4-yl)penta-2,4-dienylidene]-4H-pyridine?
(5E)-2-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-[(2E)-3-(2,3-dimethylimidazol-4-yl)penta-2,4-dienylidene]-4H-pyridine has a molecular weight of 386.49 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-[1-(2,2-difluoroethyl)piperidin-4-yl]-5-[(2E)-3-(2,3-dimethylimidazol-4-yl)penta-2,4-dienylidene]-4H-pyridine is sourced from PubChem (CID 166954615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).