ethyl 2-[4-[2,2-difluoro-2-(1-methylimidazol-2-yl)acetyl]piperazin-1-yl]-2-oxoacetate

C14H18F2N4O4 — CID 154783340

IUPACethyl 2-[4-[2,2-difluoro-2-(1-methylimidazol-2-yl)acetyl]piperazin-1-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)N1CCN(C(=O)C(F)(F)c2nccn2C)CC1
InChIInChI=1S/C14H18F2N4O4/c1-3-24-11(22)10(21)19-6-8-20(9-7-19)13(23)14(15,16)12-17-4-5-18(12)2/h4-5H,3,6-9H2,1-2H3
InChIKeyCVKGBGZRJSCPGX-UHFFFAOYSA-N
MW344.32 g/mol
LogP-0.25
Rot. Bonds3

About ethyl 2-[4-[2,2-difluoro-2-(1-methylimidazol-2-yl)acetyl]piperazin-1-yl]-2-oxoacetate

ethyl 2-[4-[2,2-difluoro-2-(1-methylimidazol-2-yl)acetyl]piperazin-1-yl]-2-oxoacetate (PubChem CID 154783340) has the molecular formula C14H18F2N4O4 and a molecular weight of 344.32 g/mol. Its IUPAC name is ethyl 2-[4-[2,2-difluoro-2-(1-methylimidazol-2-yl)acetyl]piperazin-1-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[4-[2,2-difluoro-2-(1-methylimidazol-2-yl)acetyl]piperazin-1-yl]-2-oxoacetate
PubChem CID154783340
Molecular FormulaC14H18F2N4O4
Molecular Weight344.32 g/mol
Exact Mass344.13
IUPAC Nameethyl 2-[4-[2,2-difluoro-2-(1-methylimidazol-2-yl)acetyl]piperazin-1-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)N1CCN(C(=O)C(F)(F)c2nccn2C)CC1
InChIInChI=1S/C14H18F2N4O4/c1-3-24-11(22)10(21)19-6-8-20(9-7-19)13(23)14(15,16)12-17-4-5-18(12)2/h4-5H,3,6-9H2,1-2H3
InChIKeyCVKGBGZRJSCPGX-UHFFFAOYSA-N
XLogP-0.25
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 5-0.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2,2-difluoro-2-(1-methylimidazol-2-yl)acetyl]piperazin-1-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[4-[2,2-difluoro-2-(1-methylimidazol-2-yl)acetyl]piperazin-1-yl]-2-oxoacetate (CID 154783340) is ethyl 2-[4-[2,2-difluoro-2-(1-methylimidazol-2-yl)acetyl]piperazin-1-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[4-[2,2-difluoro-2-(1-methylimidazol-2-yl)acetyl]piperazin-1-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[4-[2,2-difluoro-2-(1-methylimidazol-2-yl)acetyl]piperazin-1-yl]-2-oxoacetate is CCOC(=O)C(=O)N1CCN(C(=O)C(F)(F)c2nccn2C)CC1.
What is the InChIKey of ethyl 2-[4-[2,2-difluoro-2-(1-methylimidazol-2-yl)acetyl]piperazin-1-yl]-2-oxoacetate?
The InChIKey is CVKGBGZRJSCPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N4O4/c1-3-24-11(22)10(21)19-6-8-20(9-7-19)13(23)14(15,16)12-17-4-5-18(12)2/h4-5H,3,6-9H2,1-2H3.
What are the key properties of ethyl 2-[4-[2,2-difluoro-2-(1-methylimidazol-2-yl)acetyl]piperazin-1-yl]-2-oxoacetate?
ethyl 2-[4-[2,2-difluoro-2-(1-methylimidazol-2-yl)acetyl]piperazin-1-yl]-2-oxoacetate has a molecular weight of 344.32 g/mol, XLogP of -0.25, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2,2-difluoro-2-(1-methylimidazol-2-yl)acetyl]piperazin-1-yl]-2-oxoacetate is sourced from PubChem (CID 154783340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).