3-[(3-ethoxy-2-pyridinyl)methylidene]-6-[[3-(4-fluorobenzoyl)phenyl]methylidene]piperazine-2,5-dione

C26H20FN3O4 — CID 175979298

IUPAC3-[(3-ethoxy-2-pyridinyl)methylidene]-6-[[3-(4-fluorobenzoyl)phenyl]methylidene]piperazine-2,5-dione
SMILESCCOc1cccnc1C=c1[nH]c(=O)c(=Cc2cccc(C(=O)c3ccc(F)cc3)c2)[nH]c1=O
InChIInChI=1S/C26H20FN3O4/c1-2-34-23-7-4-12-28-20(23)15-22-26(33)29-21(25(32)30-22)14-16-5-3-6-18(13-16)24(31)17-8-10-19(27)11-9-17/h3-15H,2H2,1H3,(H,29,33)(H,30,32)
InChIKeyZIYDFAAJNXBXCW-UHFFFAOYSA-N
MW457.46 g/mol
LogP1.88
Rot. Bonds6

About 3-[(3-ethoxy-2-pyridinyl)methylidene]-6-[[3-(4-fluorobenzoyl)phenyl]methylidene]piperazine-2,5-dione

3-[(3-ethoxy-2-pyridinyl)methylidene]-6-[[3-(4-fluorobenzoyl)phenyl]methylidene]piperazine-2,5-dione (PubChem CID 175979298) has the molecular formula C26H20FN3O4 and a molecular weight of 457.46 g/mol. Its IUPAC name is 3-[(3-ethoxy-2-pyridinyl)methylidene]-6-[[3-(4-fluorobenzoyl)phenyl]methylidene]piperazine-2,5-dione.

Molecular Properties

Compound Name3-[(3-ethoxy-2-pyridinyl)methylidene]-6-[[3-(4-fluorobenzoyl)phenyl]methylidene]piperazine-2,5-dione
PubChem CID175979298
Molecular FormulaC26H20FN3O4
Molecular Weight457.46 g/mol
Exact Mass457.14
IUPAC Name3-[(3-ethoxy-2-pyridinyl)methylidene]-6-[[3-(4-fluorobenzoyl)phenyl]methylidene]piperazine-2,5-dione
SMILESCCOc1cccnc1C=c1[nH]c(=O)c(=Cc2cccc(C(=O)c3ccc(F)cc3)c2)[nH]c1=O
InChIInChI=1S/C26H20FN3O4/c1-2-34-23-7-4-12-28-20(23)15-22-26(33)29-21(25(32)30-22)14-16-5-3-6-18(13-16)24(31)17-8-10-19(27)11-9-17/h3-15H,2H2,1H3,(H,29,33)(H,30,32)
InChIKeyZIYDFAAJNXBXCW-UHFFFAOYSA-N
XLogP1.88
TPSA104.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethoxy-2-pyridinyl)methylidene]-6-[[3-(4-fluorobenzoyl)phenyl]methylidene]piperazine-2,5-dione?
The IUPAC name of 3-[(3-ethoxy-2-pyridinyl)methylidene]-6-[[3-(4-fluorobenzoyl)phenyl]methylidene]piperazine-2,5-dione (CID 175979298) is 3-[(3-ethoxy-2-pyridinyl)methylidene]-6-[[3-(4-fluorobenzoyl)phenyl]methylidene]piperazine-2,5-dione.
What is the SMILES notation for 3-[(3-ethoxy-2-pyridinyl)methylidene]-6-[[3-(4-fluorobenzoyl)phenyl]methylidene]piperazine-2,5-dione?
The canonical SMILES for 3-[(3-ethoxy-2-pyridinyl)methylidene]-6-[[3-(4-fluorobenzoyl)phenyl]methylidene]piperazine-2,5-dione is CCOc1cccnc1C=c1[nH]c(=O)c(=Cc2cccc(C(=O)c3ccc(F)cc3)c2)[nH]c1=O.
What is the InChIKey of 3-[(3-ethoxy-2-pyridinyl)methylidene]-6-[[3-(4-fluorobenzoyl)phenyl]methylidene]piperazine-2,5-dione?
The InChIKey is ZIYDFAAJNXBXCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN3O4/c1-2-34-23-7-4-12-28-20(23)15-22-26(33)29-21(25(32)30-22)14-16-5-3-6-18(13-16)24(31)17-8-10-19(27)11-9-17/h3-15H,2H2,1H3,(H,29,33)(H,30,32).
What are the key properties of 3-[(3-ethoxy-2-pyridinyl)methylidene]-6-[[3-(4-fluorobenzoyl)phenyl]methylidene]piperazine-2,5-dione?
3-[(3-ethoxy-2-pyridinyl)methylidene]-6-[[3-(4-fluorobenzoyl)phenyl]methylidene]piperazine-2,5-dione has a molecular weight of 457.46 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethoxy-2-pyridinyl)methylidene]-6-[[3-(4-fluorobenzoyl)phenyl]methylidene]piperazine-2,5-dione is sourced from PubChem (CID 175979298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).