ethyl 4-[(2Z,4E)-2-cyano-6,6,6-trifluoro-5-hydroxyhexa-2,4-dienimidoyl]piperazine-1-carboxylate

C14H17F3N4O3 — CID 135465561

IUPACethyl 4-[(2Z,4E)-2-cyano-6,6,6-trifluoro-5-hydroxyhexa-2,4-dienimidoyl]piperazine-1-carboxylate
SMILES[H]/N=C(C(/C#N)=C\C=C(\O)C(F)(F)F)\N1CCN(C(=O)OCC)CC1
InChIInChI=1S/C14H17F3N4O3/c1-2-24-13(23)21-7-5-20(6-8-21)12(19)10(9-18)3-4-11(22)14(15,16)17/h3-4,19,22H,2,5-8H2,1H3/b10-3-,11-4+,19-12-
InChIKeySIALBFSYNGNYPU-UEHOZZPCSA-N
MW346.31 g/mol
LogP2.19
Rot. Bonds3

About ethyl 4-[(2Z,4E)-2-cyano-6,6,6-trifluoro-5-hydroxyhexa-2,4-dienimidoyl]piperazine-1-carboxylate

ethyl 4-[(2Z,4E)-2-cyano-6,6,6-trifluoro-5-hydroxyhexa-2,4-dienimidoyl]piperazine-1-carboxylate (PubChem CID 135465561) has the molecular formula C14H17F3N4O3 and a molecular weight of 346.31 g/mol. Its IUPAC name is ethyl 4-[(2Z,4E)-2-cyano-6,6,6-trifluoro-5-hydroxyhexa-2,4-dienimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2Z,4E)-2-cyano-6,6,6-trifluoro-5-hydroxyhexa-2,4-dienimidoyl]piperazine-1-carboxylate
PubChem CID135465561
Molecular FormulaC14H17F3N4O3
Molecular Weight346.31 g/mol
Exact Mass346.13
IUPAC Nameethyl 4-[(2Z,4E)-2-cyano-6,6,6-trifluoro-5-hydroxyhexa-2,4-dienimidoyl]piperazine-1-carboxylate
SMILES[H]/N=C(C(/C#N)=C\C=C(\O)C(F)(F)F)\N1CCN(C(=O)OCC)CC1
InChIInChI=1S/C14H17F3N4O3/c1-2-24-13(23)21-7-5-20(6-8-21)12(19)10(9-18)3-4-11(22)14(15,16)17/h3-4,19,22H,2,5-8H2,1H3/b10-3-,11-4+,19-12-
InChIKeySIALBFSYNGNYPU-UEHOZZPCSA-N
XLogP2.19
TPSA100.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethyl 4-[(2Z,4E)-2-cyano-6,6,6-trifluoro-5-hydroxyhexa-2,4-dienimidoyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2Z,4E)-2-cyano-6,6,6-trifluoro-5-hydroxyhexa-2,4-dienimidoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(2Z,4E)-2-cyano-6,6,6-trifluoro-5-hydroxyhexa-2,4-dienimidoyl]piperazine-1-carboxylate (CID 135465561) is ethyl 4-[(2Z,4E)-2-cyano-6,6,6-trifluoro-5-hydroxyhexa-2,4-dienimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2Z,4E)-2-cyano-6,6,6-trifluoro-5-hydroxyhexa-2,4-dienimidoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(2Z,4E)-2-cyano-6,6,6-trifluoro-5-hydroxyhexa-2,4-dienimidoyl]piperazine-1-carboxylate is [H]/N=C(C(/C#N)=C\C=C(\O)C(F)(F)F)\N1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-[(2Z,4E)-2-cyano-6,6,6-trifluoro-5-hydroxyhexa-2,4-dienimidoyl]piperazine-1-carboxylate?
The InChIKey is SIALBFSYNGNYPU-UEHOZZPCSA-N. The full InChI is InChI=1S/C14H17F3N4O3/c1-2-24-13(23)21-7-5-20(6-8-21)12(19)10(9-18)3-4-11(22)14(15,16)17/h3-4,19,22H,2,5-8H2,1H3/b10-3-,11-4+,19-12-.
What are the key properties of ethyl 4-[(2Z,4E)-2-cyano-6,6,6-trifluoro-5-hydroxyhexa-2,4-dienimidoyl]piperazine-1-carboxylate?
ethyl 4-[(2Z,4E)-2-cyano-6,6,6-trifluoro-5-hydroxyhexa-2,4-dienimidoyl]piperazine-1-carboxylate has a molecular weight of 346.31 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2Z,4E)-2-cyano-6,6,6-trifluoro-5-hydroxyhexa-2,4-dienimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 135465561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).