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

C14H15F3IN3O4 — CID 175475676

IUPAC3-(acetyloxymethyl)-4-[4-iodo-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid
SMILESCC(=O)OCC1CN(C(=O)O)CCN1c1cc(I)c(C(F)(F)F)cn1
InChIInChI=1S/C14H15F3IN3O4/c1-8(22)25-7-9-6-20(13(23)24)2-3-21(9)12-4-11(18)10(5-19-12)14(15,16)17/h4-5,9H,2-3,6-7H2,1H3,(H,23,24)
InChIKeyUZNAETQGFDWELW-UHFFFAOYSA-N
MW473.19 g/mol
LogP2.44
Rot. Bonds3

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

3-(acetyloxymethyl)-4-[4-iodo-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid (PubChem CID 175475676) has the molecular formula C14H15F3IN3O4 and a molecular weight of 473.19 g/mol. Its IUPAC name is 3-(acetyloxymethyl)-4-[4-iodo-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name3-(acetyloxymethyl)-4-[4-iodo-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid
PubChem CID175475676
Molecular FormulaC14H15F3IN3O4
Molecular Weight473.19 g/mol
Exact Mass473.01
IUPAC Name3-(acetyloxymethyl)-4-[4-iodo-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid
SMILESCC(=O)OCC1CN(C(=O)O)CCN1c1cc(I)c(C(F)(F)F)cn1
InChIInChI=1S/C14H15F3IN3O4/c1-8(22)25-7-9-6-20(13(23)24)2-3-21(9)12-4-11(18)10(5-19-12)14(15,16)17/h4-5,9H,2-3,6-7H2,1H3,(H,23,24)
InChIKeyUZNAETQGFDWELW-UHFFFAOYSA-N
XLogP2.44
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.19
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(acetyloxymethyl)-4-[4-iodo-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid?
The IUPAC name of 3-(acetyloxymethyl)-4-[4-iodo-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid (CID 175475676) is 3-(acetyloxymethyl)-4-[4-iodo-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 3-(acetyloxymethyl)-4-[4-iodo-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid?
The canonical SMILES for 3-(acetyloxymethyl)-4-[4-iodo-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid is CC(=O)OCC1CN(C(=O)O)CCN1c1cc(I)c(C(F)(F)F)cn1.
What is the InChIKey of 3-(acetyloxymethyl)-4-[4-iodo-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid?
The InChIKey is UZNAETQGFDWELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3IN3O4/c1-8(22)25-7-9-6-20(13(23)24)2-3-21(9)12-4-11(18)10(5-19-12)14(15,16)17/h4-5,9H,2-3,6-7H2,1H3,(H,23,24).
What are the key properties of 3-(acetyloxymethyl)-4-[4-iodo-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid?
3-(acetyloxymethyl)-4-[4-iodo-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid has a molecular weight of 473.19 g/mol, XLogP of 2.44, 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-iodo-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 175475676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).