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

C14H15F3IN3O4 — CID 175475675

IUPAC4-[3-(acetyloxymethyl)-4-iodo-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid
SMILESCC(=O)OCc1c(N2CCN(C(=O)O)CC2)ncc(C(F)(F)F)c1I
InChIInChI=1S/C14H15F3IN3O4/c1-8(22)25-7-9-11(18)10(14(15,16)17)6-19-12(9)20-2-4-21(5-3-20)13(23)24/h6H,2-5,7H2,1H3,(H,23,24)
InChIKeyMGKOCZWWBXMOFV-UHFFFAOYSA-N
MW473.19 g/mol
LogP2.57
Rot. Bonds3

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

4-[3-(acetyloxymethyl)-4-iodo-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid (PubChem CID 175475675) has the molecular formula C14H15F3IN3O4 and a molecular weight of 473.19 g/mol. Its IUPAC name is 4-[3-(acetyloxymethyl)-4-iodo-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-(acetyloxymethyl)-4-iodo-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid
PubChem CID175475675
Molecular FormulaC14H15F3IN3O4
Molecular Weight473.19 g/mol
Exact Mass473.01
IUPAC Name4-[3-(acetyloxymethyl)-4-iodo-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid
SMILESCC(=O)OCc1c(N2CCN(C(=O)O)CC2)ncc(C(F)(F)F)c1I
InChIInChI=1S/C14H15F3IN3O4/c1-8(22)25-7-9-11(18)10(14(15,16)17)6-19-12(9)20-2-4-21(5-3-20)13(23)24/h6H,2-5,7H2,1H3,(H,23,24)
InChIKeyMGKOCZWWBXMOFV-UHFFFAOYSA-N
XLogP2.57
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 ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-(acetyloxymethyl)-4-[4-iodo-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid
CID 170428678
4-[6-(2-methoxyethoxy)-5-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxylic acid
CID 155272504
4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylic acid
CID 171778967
4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carboxylic acid
CID 141315989
4-(5-iodopyrimidin-4-yl)piperazine-1-carboxylic acid
CID 150512037
4-[5-(acetyloxymethyl)-1,2,4-oxadiazol-3-yl]piperazine-1-carboxylic acid
CID 123494082
tert-butyl 4-[5-(hydroxymethyl)-3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
CID 67401213
4-(3-amino-5-bromopyrazin-2-yl)piperazine-1-carboxylic acid
CID 87383897
4-(5-ethylpyrimidin-4-yl)piperazine-1-carboxylic acid
CID 166794104
5-amino-2-(4-ethoxycarbonylpiperazin-1-yl)pyridine-3-carboxylic acid
CID 98032415
4-methyl-5-(trifluoromethyl)-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxylic acid
CID 169123909
ethyl 4-[3-(aminomethyl)-4-methyl-2-pyridinyl]piperazine-1-carboxylate
CID 107876783

Frequently Asked Questions

What is the IUPAC name of 4-[3-(acetyloxymethyl)-4-iodo-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[3-(acetyloxymethyl)-4-iodo-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid (CID 175475675) is 4-[3-(acetyloxymethyl)-4-iodo-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[3-(acetyloxymethyl)-4-iodo-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[3-(acetyloxymethyl)-4-iodo-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid is CC(=O)OCc1c(N2CCN(C(=O)O)CC2)ncc(C(F)(F)F)c1I.
What is the InChIKey of 4-[3-(acetyloxymethyl)-4-iodo-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid?
The InChIKey is MGKOCZWWBXMOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3IN3O4/c1-8(22)25-7-9-11(18)10(14(15,16)17)6-19-12(9)20-2-4-21(5-3-20)13(23)24/h6H,2-5,7H2,1H3,(H,23,24).
What are the key properties of 4-[3-(acetyloxymethyl)-4-iodo-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid?
4-[3-(acetyloxymethyl)-4-iodo-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid has a molecular weight of 473.19 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(acetyloxymethyl)-4-iodo-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 175475675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).