ethyl 3-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate

C22H16F6N4O3 — CID 57391212

IUPACethyl 3-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate
SMILESCCOC(=O)CCn1ncc2cc(-c3noc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)ccc21
InChIInChI=1S/C22H16F6N4O3/c1-2-34-18(33)5-6-32-17-4-3-12(7-14(17)11-29-32)19-30-20(35-31-19)13-8-15(21(23,24)25)10-16(9-13)22(26,27)28/h3-4,7-11H,2,5-6H2,1H3
InChIKeyHRWJVFMINRHRBP-UHFFFAOYSA-N
MW498.38 g/mol
LogP5.74
Rot. Bonds6

About ethyl 3-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate

ethyl 3-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate (PubChem CID 57391212) has the molecular formula C22H16F6N4O3 and a molecular weight of 498.38 g/mol. Its IUPAC name is ethyl 3-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate
PubChem CID57391212
Molecular FormulaC22H16F6N4O3
Molecular Weight498.38 g/mol
Exact Mass498.11
IUPAC Nameethyl 3-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate
SMILESCCOC(=O)CCn1ncc2cc(-c3noc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)ccc21
InChIInChI=1S/C22H16F6N4O3/c1-2-34-18(33)5-6-32-17-4-3-12(7-14(17)11-29-32)19-30-20(35-31-19)13-8-15(21(23,24)25)10-16(9-13)22(26,27)28/h3-4,7-11H,2,5-6H2,1H3
InChIKeyHRWJVFMINRHRBP-UHFFFAOYSA-N
XLogP5.74
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.38
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate?
The IUPAC name of ethyl 3-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate (CID 57391212) is ethyl 3-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate?
The canonical SMILES for ethyl 3-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate is CCOC(=O)CCn1ncc2cc(-c3noc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)ccc21.
What is the InChIKey of ethyl 3-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate?
The InChIKey is HRWJVFMINRHRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F6N4O3/c1-2-34-18(33)5-6-32-17-4-3-12(7-14(17)11-29-32)19-30-20(35-31-19)13-8-15(21(23,24)25)10-16(9-13)22(26,27)28/h3-4,7-11H,2,5-6H2,1H3.
What are the key properties of ethyl 3-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate?
ethyl 3-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate has a molecular weight of 498.38 g/mol, XLogP of 5.74, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-[5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]propanoate is sourced from PubChem (CID 57391212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).