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

C15H18F3N3O4 — CID 175475717

IUPAC3-(acetyloxymethyl)-4-[4-methyl-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid
SMILESCC(=O)OCC1CN(C(=O)O)CCN1c1cc(C)c(C(F)(F)F)cn1
InChIInChI=1S/C15H18F3N3O4/c1-9-5-13(19-6-12(9)15(16,17)18)21-4-3-20(14(23)24)7-11(21)8-25-10(2)22/h5-6,11H,3-4,7-8H2,1-2H3,(H,23,24)
InChIKeyXCGSJXYTKPSNRT-UHFFFAOYSA-N
MW361.32 g/mol
LogP2.14
Rot. Bonds3

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

3-(acetyloxymethyl)-4-[4-methyl-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid (PubChem CID 175475717) has the molecular formula C15H18F3N3O4 and a molecular weight of 361.32 g/mol. Its IUPAC name is 3-(acetyloxymethyl)-4-[4-methyl-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name3-(acetyloxymethyl)-4-[4-methyl-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid
PubChem CID175475717
Molecular FormulaC15H18F3N3O4
Molecular Weight361.32 g/mol
Exact Mass361.12
IUPAC Name3-(acetyloxymethyl)-4-[4-methyl-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid
SMILESCC(=O)OCC1CN(C(=O)O)CCN1c1cc(C)c(C(F)(F)F)cn1
InChIInChI=1S/C15H18F3N3O4/c1-9-5-13(19-6-12(9)15(16,17)18)21-4-3-20(14(23)24)7-11(21)8-25-10(2)22/h5-6,11H,3-4,7-8H2,1-2H3,(H,23,24)
InChIKeyXCGSJXYTKPSNRT-UHFFFAOYSA-N
XLogP2.14
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.32
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(acetyloxymethyl)-4-[4-methyl-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid?
The IUPAC name of 3-(acetyloxymethyl)-4-[4-methyl-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid (CID 175475717) is 3-(acetyloxymethyl)-4-[4-methyl-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 3-(acetyloxymethyl)-4-[4-methyl-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid?
The canonical SMILES for 3-(acetyloxymethyl)-4-[4-methyl-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid is CC(=O)OCC1CN(C(=O)O)CCN1c1cc(C)c(C(F)(F)F)cn1.
What is the InChIKey of 3-(acetyloxymethyl)-4-[4-methyl-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid?
The InChIKey is XCGSJXYTKPSNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O4/c1-9-5-13(19-6-12(9)15(16,17)18)21-4-3-20(14(23)24)7-11(21)8-25-10(2)22/h5-6,11H,3-4,7-8H2,1-2H3,(H,23,24).
What are the key properties of 3-(acetyloxymethyl)-4-[4-methyl-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid?
3-(acetyloxymethyl)-4-[4-methyl-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid has a molecular weight of 361.32 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(acetyloxymethyl)-4-[4-methyl-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 175475717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).