ethyl 3-(3,4-dihydroxypiperidin-1-yl)-1,2,4-oxadiazole-5-carboxylate;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite

C16H18F4N4O6 — CID 178007514

IUPACethyl 3-(3,4-dihydroxypiperidin-1-yl)-1,2,4-oxadiazole-5-carboxylate;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
SMILESCCOC(=O)c1nc(N2CCC(O)C(O)C2)no1.FOc1cccc(C(F)(F)F)n1
InChIInChI=1S/C10H15N3O5.C6H3F4NO/c1-2-17-9(16)8-11-10(12-18-8)13-4-3-6(14)7(15)5-13;7-6(8,9)4-2-1-3-5(11-4)12-10/h6-7,14-15H,2-5H2,1H3;1-3H
InChIKeyZVSULRCAULMFEV-UHFFFAOYSA-N
MW438.33 g/mol
LogP1.54
Rot. Bonds4

About ethyl 3-(3,4-dihydroxypiperidin-1-yl)-1,2,4-oxadiazole-5-carboxylate;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite

ethyl 3-(3,4-dihydroxypiperidin-1-yl)-1,2,4-oxadiazole-5-carboxylate;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite (PubChem CID 178007514) has the molecular formula C16H18F4N4O6 and a molecular weight of 438.33 g/mol. Its IUPAC name is ethyl 3-(3,4-dihydroxypiperidin-1-yl)-1,2,4-oxadiazole-5-carboxylate;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite.

Molecular Properties

Compound Nameethyl 3-(3,4-dihydroxypiperidin-1-yl)-1,2,4-oxadiazole-5-carboxylate;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
PubChem CID178007514
Molecular FormulaC16H18F4N4O6
Molecular Weight438.33 g/mol
Exact Mass438.12
IUPAC Nameethyl 3-(3,4-dihydroxypiperidin-1-yl)-1,2,4-oxadiazole-5-carboxylate;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
SMILESCCOC(=O)c1nc(N2CCC(O)C(O)C2)no1.FOc1cccc(C(F)(F)F)n1
InChIInChI=1S/C10H15N3O5.C6H3F4NO/c1-2-17-9(16)8-11-10(12-18-8)13-4-3-6(14)7(15)5-13;7-6(8,9)4-2-1-3-5(11-4)12-10/h6-7,14-15H,2-5H2,1H3;1-3H
InChIKeyZVSULRCAULMFEV-UHFFFAOYSA-N
XLogP1.54
TPSA131.04 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.33
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl 3-(3,4-dihydroxypiperidin-1-yl)-1,2,4-oxadiazole-5-carboxylate;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite with MolForge

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Related Compounds

ethyl 3-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-1,2,4-oxadiazole-5-carboxylate
CID 171557087
2-Methoxy-6-(trifluoromethyl)pyridine;1-(1,2,4-oxadiazol-3-yl)piperidine-3,4-diol
CID 171557352
ethyl 3-[(3S,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1,2,4-oxadiazole-5-carboxylate
CID 171558414
(3S,4S,5S)-1-(5-ethyl-1,2,4-oxadiazol-3-yl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol
CID 177777713
1-(1,2,4-Oxadiazol-3-yl)piperidine-3,4-diol;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
CID 178007954

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,4-dihydroxypiperidin-1-yl)-1,2,4-oxadiazole-5-carboxylate;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite?
The IUPAC name of ethyl 3-(3,4-dihydroxypiperidin-1-yl)-1,2,4-oxadiazole-5-carboxylate;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite (CID 178007514) is ethyl 3-(3,4-dihydroxypiperidin-1-yl)-1,2,4-oxadiazole-5-carboxylate;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite.
What is the SMILES notation for ethyl 3-(3,4-dihydroxypiperidin-1-yl)-1,2,4-oxadiazole-5-carboxylate;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite?
The canonical SMILES for ethyl 3-(3,4-dihydroxypiperidin-1-yl)-1,2,4-oxadiazole-5-carboxylate;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite is CCOC(=O)c1nc(N2CCC(O)C(O)C2)no1.FOc1cccc(C(F)(F)F)n1.
What is the InChIKey of ethyl 3-(3,4-dihydroxypiperidin-1-yl)-1,2,4-oxadiazole-5-carboxylate;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite?
The InChIKey is ZVSULRCAULMFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O5.C6H3F4NO/c1-2-17-9(16)8-11-10(12-18-8)13-4-3-6(14)7(15)5-13;7-6(8,9)4-2-1-3-5(11-4)12-10/h6-7,14-15H,2-5H2,1H3;1-3H.
What are the key properties of ethyl 3-(3,4-dihydroxypiperidin-1-yl)-1,2,4-oxadiazole-5-carboxylate;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite?
ethyl 3-(3,4-dihydroxypiperidin-1-yl)-1,2,4-oxadiazole-5-carboxylate;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite has a molecular weight of 438.33 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,4-dihydroxypiperidin-1-yl)-1,2,4-oxadiazole-5-carboxylate;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite is sourced from PubChem (CID 178007514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).