1-[4-(2-methoxyacetyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethane-1,2-dione

C16H17F3N2O4 — CID 56588492

IUPAC1-[4-(2-methoxyacetyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethane-1,2-dione
SMILESCOCC(=O)N1CCN(C(=O)C(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H17F3N2O4/c1-25-10-13(22)20-5-7-21(8-6-20)15(24)14(23)11-3-2-4-12(9-11)16(17,18)19/h2-4,9H,5-8,10H2,1H3
InChIKeyABHZCOUDMJBWGG-UHFFFAOYSA-N
MW358.32 g/mol
LogP1.21
Rot. Bonds4

About 1-[4-(2-methoxyacetyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethane-1,2-dione

1-[4-(2-methoxyacetyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethane-1,2-dione (PubChem CID 56588492) has the molecular formula C16H17F3N2O4 and a molecular weight of 358.32 g/mol. Its IUPAC name is 1-[4-(2-methoxyacetyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[4-(2-methoxyacetyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethane-1,2-dione
PubChem CID56588492
Molecular FormulaC16H17F3N2O4
Molecular Weight358.32 g/mol
Exact Mass358.11
IUPAC Name1-[4-(2-methoxyacetyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethane-1,2-dione
SMILESCOCC(=O)N1CCN(C(=O)C(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H17F3N2O4/c1-25-10-13(22)20-5-7-21(8-6-20)15(24)14(23)11-3-2-4-12(9-11)16(17,18)19/h2-4,9H,5-8,10H2,1H3
InChIKeyABHZCOUDMJBWGG-UHFFFAOYSA-N
XLogP1.21
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-[4-(2-methoxyacetyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethane-1,2-dione?
The IUPAC name of 1-[4-(2-methoxyacetyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethane-1,2-dione (CID 56588492) is 1-[4-(2-methoxyacetyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethane-1,2-dione.
What is the SMILES notation for 1-[4-(2-methoxyacetyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethane-1,2-dione?
The canonical SMILES for 1-[4-(2-methoxyacetyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethane-1,2-dione is COCC(=O)N1CCN(C(=O)C(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[4-(2-methoxyacetyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethane-1,2-dione?
The InChIKey is ABHZCOUDMJBWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O4/c1-25-10-13(22)20-5-7-21(8-6-20)15(24)14(23)11-3-2-4-12(9-11)16(17,18)19/h2-4,9H,5-8,10H2,1H3.
What are the key properties of 1-[4-(2-methoxyacetyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethane-1,2-dione?
1-[4-(2-methoxyacetyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethane-1,2-dione has a molecular weight of 358.32 g/mol, XLogP of 1.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methoxyacetyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethane-1,2-dione is sourced from PubChem (CID 56588492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).