ethyl 3-[(3S,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1,2,4-oxadiazole-5-carboxylate

C16H17F3N4O6 — CID 171558414

IUPACethyl 3-[(3S,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1,2,4-oxadiazole-5-carboxylate
SMILESCCOC(=O)c1nc(N2C[C@H](Oc3cccc(C(F)(F)F)n3)[C@@H](O)[C@@H](O)C2)no1
InChIInChI=1S/C16H17F3N4O6/c1-2-27-14(26)13-21-15(22-29-13)23-6-8(24)12(25)9(7-23)28-11-5-3-4-10(20-11)16(17,18)19/h3-5,8-9,12,24-25H,2,6-7H2,1H3/t8-,9-,12-/m0/s1
InChIKeyHTNBCDJFNQHZKI-AUTRQRHGSA-N
MW418.33 g/mol
LogP0.65
Rot. Bonds5

About ethyl 3-[(3S,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1,2,4-oxadiazole-5-carboxylate

ethyl 3-[(3S,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1,2,4-oxadiazole-5-carboxylate (PubChem CID 171558414) has the molecular formula C16H17F3N4O6 and a molecular weight of 418.33 g/mol. Its IUPAC name is ethyl 3-[(3S,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1,2,4-oxadiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(3S,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1,2,4-oxadiazole-5-carboxylate
PubChem CID171558414
Molecular FormulaC16H17F3N4O6
Molecular Weight418.33 g/mol
Exact Mass418.11
IUPAC Nameethyl 3-[(3S,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1,2,4-oxadiazole-5-carboxylate
SMILESCCOC(=O)c1nc(N2C[C@H](Oc3cccc(C(F)(F)F)n3)[C@@H](O)[C@@H](O)C2)no1
InChIInChI=1S/C16H17F3N4O6/c1-2-27-14(26)13-21-15(22-29-13)23-6-8(24)12(25)9(7-23)28-11-5-3-4-10(20-11)16(17,18)19/h3-5,8-9,12,24-25H,2,6-7H2,1H3/t8-,9-,12-/m0/s1
InChIKeyHTNBCDJFNQHZKI-AUTRQRHGSA-N
XLogP0.65
TPSA131.04 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.33
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3S,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1,2,4-oxadiazole-5-carboxylate?
The IUPAC name of 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) is ethyl 3-[(3S,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1,2,4-oxadiazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[(3S,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1,2,4-oxadiazole-5-carboxylate?
The canonical SMILES for ethyl 3-[(3S,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1,2,4-oxadiazole-5-carboxylate is CCOC(=O)c1nc(N2C[C@H](Oc3cccc(C(F)(F)F)n3)[C@@H](O)[C@@H](O)C2)no1.
What is the InChIKey of ethyl 3-[(3S,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1,2,4-oxadiazole-5-carboxylate?
The InChIKey is HTNBCDJFNQHZKI-AUTRQRHGSA-N. The full InChI is InChI=1S/C16H17F3N4O6/c1-2-27-14(26)13-21-15(22-29-13)23-6-8(24)12(25)9(7-23)28-11-5-3-4-10(20-11)16(17,18)19/h3-5,8-9,12,24-25H,2,6-7H2,1H3/t8-,9-,12-/m0/s1.
What are the key properties of ethyl 3-[(3S,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1,2,4-oxadiazole-5-carboxylate?
ethyl 3-[(3S,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1,2,4-oxadiazole-5-carboxylate has a molecular weight of 418.33 g/mol, XLogP of 0.65, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3S,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1,2,4-oxadiazole-5-carboxylate is sourced from PubChem (CID 171558414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).