3-(1,3-benzodioxol-5-yl)-N-[2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide

C21H17F3N4O6 — CID 17083360

IUPAC3-(1,3-benzodioxol-5-yl)-N-[2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(COc1cccc(C(F)(F)F)c1)NCCNC(=O)c1nc(-c2ccc3c(c2)OCO3)no1
InChIInChI=1S/C21H17F3N4O6/c22-21(23,24)13-2-1-3-14(9-13)31-10-17(29)25-6-7-26-19(30)20-27-18(28-34-20)12-4-5-15-16(8-12)33-11-32-15/h1-5,8-9H,6-7,10-11H2,(H,25,29)(H,26,30)
InChIKeyGWNJLMPZFBSFGO-UHFFFAOYSA-N
MW478.38 g/mol
LogP2.41
Rot. Bonds8

About 3-(1,3-benzodioxol-5-yl)-N-[2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide

3-(1,3-benzodioxol-5-yl)-N-[2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17083360) has the molecular formula C21H17F3N4O6 and a molecular weight of 478.38 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID17083360
Molecular FormulaC21H17F3N4O6
Molecular Weight478.38 g/mol
Exact Mass478.11
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(COc1cccc(C(F)(F)F)c1)NCCNC(=O)c1nc(-c2ccc3c(c2)OCO3)no1
InChIInChI=1S/C21H17F3N4O6/c22-21(23,24)13-2-1-3-14(9-13)31-10-17(29)25-6-7-26-19(30)20-27-18(28-34-20)12-4-5-15-16(8-12)33-11-32-15/h1-5,8-9H,6-7,10-11H2,(H,25,29)(H,26,30)
InChIKeyGWNJLMPZFBSFGO-UHFFFAOYSA-N
XLogP2.41
TPSA124.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.38
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 17083360) is 3-(1,3-benzodioxol-5-yl)-N-[2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide is O=C(COc1cccc(C(F)(F)F)c1)NCCNC(=O)c1nc(-c2ccc3c(c2)OCO3)no1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is GWNJLMPZFBSFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O6/c22-21(23,24)13-2-1-3-14(9-13)31-10-17(29)25-6-7-26-19(30)20-27-18(28-34-20)12-4-5-15-16(8-12)33-11-32-15/h1-5,8-9H,6-7,10-11H2,(H,25,29)(H,26,30).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide?
3-(1,3-benzodioxol-5-yl)-N-[2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 478.38 g/mol, XLogP of 2.41, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-[2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17083360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).