3-(acetyloxymethyl)-4-[4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid

C15H15F3N4O4 — CID 175475674

IUPAC3-(acetyloxymethyl)-4-[4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid
SMILESCC(=O)OCC1CN(C(=O)O)CCN1c1cc(C#N)c(C(F)(F)F)cn1
InChIInChI=1S/C15H15F3N4O4/c1-9(23)26-8-11-7-21(14(24)25)2-3-22(11)13-4-10(5-19)12(6-20-13)15(16,17)18/h4,6,11H,2-3,7-8H2,1H3,(H,24,25)
InChIKeyQMFXEMUTXMCWGP-UHFFFAOYSA-N
MW372.30 g/mol
LogP1.70
Rot. Bonds3

About 3-(acetyloxymethyl)-4-[4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid

3-(acetyloxymethyl)-4-[4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid (PubChem CID 175475674) has the molecular formula C15H15F3N4O4 and a molecular weight of 372.30 g/mol. Its IUPAC name is 3-(acetyloxymethyl)-4-[4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name3-(acetyloxymethyl)-4-[4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid
PubChem CID175475674
Molecular FormulaC15H15F3N4O4
Molecular Weight372.30 g/mol
Exact Mass372.10
IUPAC Name3-(acetyloxymethyl)-4-[4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid
SMILESCC(=O)OCC1CN(C(=O)O)CCN1c1cc(C#N)c(C(F)(F)F)cn1
InChIInChI=1S/C15H15F3N4O4/c1-9(23)26-8-11-7-21(14(24)25)2-3-22(11)13-4-10(5-19)12(6-20-13)15(16,17)18/h4,6,11H,2-3,7-8H2,1H3,(H,24,25)
InChIKeyQMFXEMUTXMCWGP-UHFFFAOYSA-N
XLogP1.70
TPSA106.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.30
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(acetyloxymethyl)-4-[4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid?
The IUPAC name of 3-(acetyloxymethyl)-4-[4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid (CID 175475674) is 3-(acetyloxymethyl)-4-[4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 3-(acetyloxymethyl)-4-[4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid?
The canonical SMILES for 3-(acetyloxymethyl)-4-[4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid is CC(=O)OCC1CN(C(=O)O)CCN1c1cc(C#N)c(C(F)(F)F)cn1.
What is the InChIKey of 3-(acetyloxymethyl)-4-[4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid?
The InChIKey is QMFXEMUTXMCWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4O4/c1-9(23)26-8-11-7-21(14(24)25)2-3-22(11)13-4-10(5-19)12(6-20-13)15(16,17)18/h4,6,11H,2-3,7-8H2,1H3,(H,24,25).
What are the key properties of 3-(acetyloxymethyl)-4-[4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid?
3-(acetyloxymethyl)-4-[4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid has a molecular weight of 372.30 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(acetyloxymethyl)-4-[4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 175475674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).