4-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]butanamide

C21H20F3N3O3 — CID 2984976

IUPAC4-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]butanamide
SMILESCCOc1ccccc1-c1noc(CCCC(=O)Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C21H20F3N3O3/c1-2-29-17-10-4-3-9-16(17)20-26-19(30-27-20)12-6-11-18(28)25-15-8-5-7-14(13-15)21(22,23)24/h3-5,7-10,13H,2,6,11-12H2,1H3,(H,25,28)
InChIKeyWXASBHZNMZZGKW-UHFFFAOYSA-N
MW419.40 g/mol
LogP5.12
Rot. Bonds8

About 4-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]butanamide

4-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]butanamide (PubChem CID 2984976) has the molecular formula C21H20F3N3O3 and a molecular weight of 419.40 g/mol. Its IUPAC name is 4-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]butanamide.

Molecular Properties

Compound Name4-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]butanamide
PubChem CID2984976
Molecular FormulaC21H20F3N3O3
Molecular Weight419.40 g/mol
Exact Mass419.15
IUPAC Name4-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]butanamide
SMILESCCOc1ccccc1-c1noc(CCCC(=O)Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C21H20F3N3O3/c1-2-29-17-10-4-3-9-16(17)20-26-19(30-27-20)12-6-11-18(28)25-15-8-5-7-14(13-15)21(22,23)24/h3-5,7-10,13H,2,6,11-12H2,1H3,(H,25,28)
InChIKeyWXASBHZNMZZGKW-UHFFFAOYSA-N
XLogP5.12
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.40
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]butanamide?
The IUPAC name of 4-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]butanamide (CID 2984976) is 4-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]butanamide.
What is the SMILES notation for 4-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]butanamide?
The canonical SMILES for 4-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]butanamide is CCOc1ccccc1-c1noc(CCCC(=O)Nc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 4-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]butanamide?
The InChIKey is WXASBHZNMZZGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O3/c1-2-29-17-10-4-3-9-16(17)20-26-19(30-27-20)12-6-11-18(28)25-15-8-5-7-14(13-15)21(22,23)24/h3-5,7-10,13H,2,6,11-12H2,1H3,(H,25,28).
What are the key properties of 4-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]butanamide?
4-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]butanamide has a molecular weight of 419.40 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-(trifluoromethyl)phenyl]butanamide is sourced from PubChem (CID 2984976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).