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

C16H19F3N2O3 — CID 2997331

IUPACethyl 2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]acetate
SMILESCCOC(=O)CC1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H19F3N2O3/c1-2-24-14(22)9-13-15(23)20-6-7-21(13)10-11-4-3-5-12(8-11)16(17,18)19/h3-5,8,13H,2,6-7,9-10H2,1H3,(H,20,23)
InChIKeyHCNLQJMBLWTZSP-UHFFFAOYSA-N
MW344.33 g/mol
LogP1.96
Rot. Bonds5

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

ethyl 2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]acetate (PubChem CID 2997331) has the molecular formula C16H19F3N2O3 and a molecular weight of 344.33 g/mol. Its IUPAC name is ethyl 2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]acetate
PubChem CID2997331
Molecular FormulaC16H19F3N2O3
Molecular Weight344.33 g/mol
Exact Mass344.13
IUPAC Nameethyl 2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]acetate
SMILESCCOC(=O)CC1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H19F3N2O3/c1-2-24-14(22)9-13-15(23)20-6-7-21(13)10-11-4-3-5-12(8-11)16(17,18)19/h3-5,8,13H,2,6-7,9-10H2,1H3,(H,20,23)
InChIKeyHCNLQJMBLWTZSP-UHFFFAOYSA-N
XLogP1.96
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 51.96
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)phenyl]methyl]piperazin-2-yl]acetate?
The IUPAC name of ethyl 2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]acetate (CID 2997331) is ethyl 2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]acetate?
The canonical SMILES for ethyl 2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]acetate is CCOC(=O)CC1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]acetate?
The InChIKey is HCNLQJMBLWTZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O3/c1-2-24-14(22)9-13-15(23)20-6-7-21(13)10-11-4-3-5-12(8-11)16(17,18)19/h3-5,8,13H,2,6-7,9-10H2,1H3,(H,20,23).
What are the key properties of ethyl 2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]acetate?
ethyl 2-[3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]acetate has a molecular weight of 344.33 g/mol, XLogP of 1.96, 5 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)phenyl]methyl]piperazin-2-yl]acetate is sourced from PubChem (CID 2997331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).