ethyl 2-[3-oxo-1-[3-(trifluoromethyl)benzoyl]piperazin-2-yl]acetate

C16H17F3N2O4 — CID 3767276

IUPACethyl 2-[3-oxo-1-[3-(trifluoromethyl)benzoyl]piperazin-2-yl]acetate
SMILESCCOC(=O)CC1C(=O)NCCN1C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H17F3N2O4/c1-2-25-13(22)9-12-14(23)20-6-7-21(12)15(24)10-4-3-5-11(8-10)16(17,18)19/h3-5,8,12H,2,6-7,9H2,1H3,(H,20,23)
InChIKeyBEUXGBVLOMPGTF-UHFFFAOYSA-N
MW358.32 g/mol
LogP1.60
Rot. Bonds4

About ethyl 2-[3-oxo-1-[3-(trifluoromethyl)benzoyl]piperazin-2-yl]acetate

ethyl 2-[3-oxo-1-[3-(trifluoromethyl)benzoyl]piperazin-2-yl]acetate (PubChem CID 3767276) has the molecular formula C16H17F3N2O4 and a molecular weight of 358.32 g/mol. Its IUPAC name is ethyl 2-[3-oxo-1-[3-(trifluoromethyl)benzoyl]piperazin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-oxo-1-[3-(trifluoromethyl)benzoyl]piperazin-2-yl]acetate
PubChem CID3767276
Molecular FormulaC16H17F3N2O4
Molecular Weight358.32 g/mol
Exact Mass358.11
IUPAC Nameethyl 2-[3-oxo-1-[3-(trifluoromethyl)benzoyl]piperazin-2-yl]acetate
SMILESCCOC(=O)CC1C(=O)NCCN1C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H17F3N2O4/c1-2-25-13(22)9-12-14(23)20-6-7-21(12)15(24)10-4-3-5-11(8-10)16(17,18)19/h3-5,8,12H,2,6-7,9H2,1H3,(H,20,23)
InChIKeyBEUXGBVLOMPGTF-UHFFFAOYSA-N
XLogP1.60
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-oxo-1-[3-(trifluoromethyl)benzoyl]piperazin-2-yl]acetate?
The IUPAC name of ethyl 2-[3-oxo-1-[3-(trifluoromethyl)benzoyl]piperazin-2-yl]acetate (CID 3767276) is ethyl 2-[3-oxo-1-[3-(trifluoromethyl)benzoyl]piperazin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[3-oxo-1-[3-(trifluoromethyl)benzoyl]piperazin-2-yl]acetate?
The canonical SMILES for ethyl 2-[3-oxo-1-[3-(trifluoromethyl)benzoyl]piperazin-2-yl]acetate is CCOC(=O)CC1C(=O)NCCN1C(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 2-[3-oxo-1-[3-(trifluoromethyl)benzoyl]piperazin-2-yl]acetate?
The InChIKey is BEUXGBVLOMPGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O4/c1-2-25-13(22)9-12-14(23)20-6-7-21(12)15(24)10-4-3-5-11(8-10)16(17,18)19/h3-5,8,12H,2,6-7,9H2,1H3,(H,20,23).
What are the key properties of ethyl 2-[3-oxo-1-[3-(trifluoromethyl)benzoyl]piperazin-2-yl]acetate?
ethyl 2-[3-oxo-1-[3-(trifluoromethyl)benzoyl]piperazin-2-yl]acetate has a molecular weight of 358.32 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-oxo-1-[3-(trifluoromethyl)benzoyl]piperazin-2-yl]acetate is sourced from PubChem (CID 3767276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).