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

C15H14ClF3N4O4 — CID 175475670

IUPAC3-(acetyloxymethyl)-4-[3-chloro-4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid
SMILESCC(=O)OCC1CN(C(=O)O)CCN1c1ncc(C(F)(F)F)c(C#N)c1Cl
InChIInChI=1S/C15H14ClF3N4O4/c1-8(24)27-7-9-6-22(14(25)26)2-3-23(9)13-12(16)10(4-20)11(5-21-13)15(17,18)19/h5,9H,2-3,6-7H2,1H3,(H,25,26)
InChIKeyCMYCIOMADAYMAM-UHFFFAOYSA-N
MW406.75 g/mol
LogP2.36
Rot. Bonds3

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

3-(acetyloxymethyl)-4-[3-chloro-4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid (PubChem CID 175475670) has the molecular formula C15H14ClF3N4O4 and a molecular weight of 406.75 g/mol. Its IUPAC name is 3-(acetyloxymethyl)-4-[3-chloro-4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name3-(acetyloxymethyl)-4-[3-chloro-4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid
PubChem CID175475670
Molecular FormulaC15H14ClF3N4O4
Molecular Weight406.75 g/mol
Exact Mass406.07
IUPAC Name3-(acetyloxymethyl)-4-[3-chloro-4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid
SMILESCC(=O)OCC1CN(C(=O)O)CCN1c1ncc(C(F)(F)F)c(C#N)c1Cl
InChIInChI=1S/C15H14ClF3N4O4/c1-8(24)27-7-9-6-22(14(25)26)2-3-23(9)13-12(16)10(4-20)11(5-21-13)15(17,18)19/h5,9H,2-3,6-7H2,1H3,(H,25,26)
InChIKeyCMYCIOMADAYMAM-UHFFFAOYSA-N
XLogP2.36
TPSA106.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.75
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (3R)-3-(acetyloxymethyl)-4-[3-chloro-4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
CID 164854743
tert-butyl (3R)-4-[3-chloro-4-methyl-5-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylate
CID 164854770
tert-butyl (3R)-3-(acetyloxymethyl)-4-[4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
CID 164854811
(3R)-3-(acetyloxymethyl)-4-[4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid
CID 170428554
(3R)-3-(acetyloxymethyl)-4-[4-methyl-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid
CID 170428574
(3R)-3-(acetyloxymethyl)-4-[3-bromo-4-methyl-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid
CID 170428593
(3R)-4-[3-chloro-4-methyl-5-(trifluoromethyl)-2-pyridinyl]-3-(hydroxymethyl)piperazine-1-carboxylic acid
CID 170428604
(3R)-3-(acetyloxymethyl)-4-[4-iodo-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid
CID 170428678
(3R)-3-(acetyloxymethyl)-4-[3-chloro-4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid
CID 170428685
3-(Acetyloxymethyl)-4-[4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid
CID 175475674
3-(Acetyloxymethyl)-4-[4-iodo-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid
CID 175475676
3-(Acetyloxymethyl)-4-[4-methyl-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid
CID 175475717

Frequently Asked Questions

What is the IUPAC name of 3-(acetyloxymethyl)-4-[3-chloro-4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid?
The IUPAC name of 3-(acetyloxymethyl)-4-[3-chloro-4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid (CID 175475670) is 3-(acetyloxymethyl)-4-[3-chloro-4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 3-(acetyloxymethyl)-4-[3-chloro-4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid?
The canonical SMILES for 3-(acetyloxymethyl)-4-[3-chloro-4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid is CC(=O)OCC1CN(C(=O)O)CCN1c1ncc(C(F)(F)F)c(C#N)c1Cl.
What is the InChIKey of 3-(acetyloxymethyl)-4-[3-chloro-4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid?
The InChIKey is CMYCIOMADAYMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF3N4O4/c1-8(24)27-7-9-6-22(14(25)26)2-3-23(9)13-12(16)10(4-20)11(5-21-13)15(17,18)19/h5,9H,2-3,6-7H2,1H3,(H,25,26).
What are the key properties of 3-(acetyloxymethyl)-4-[3-chloro-4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid?
3-(acetyloxymethyl)-4-[3-chloro-4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid has a molecular weight of 406.75 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(acetyloxymethyl)-4-[3-chloro-4-cyano-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 175475670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).