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

C19H12F3N3O3 — CID 16588065

IUPAC(4-cyanophenyl) 3-[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propanoate
SMILESN#Cc1ccc(OC(=O)CCc2nnc(-c3cccc(C(F)(F)F)c3)o2)cc1
InChIInChI=1S/C19H12F3N3O3/c20-19(21,22)14-3-1-2-13(10-14)18-25-24-16(28-18)8-9-17(26)27-15-6-4-12(11-23)5-7-15/h1-7,10H,8-9H2
InChIKeyRUGWZCQDJLAPST-UHFFFAOYSA-N
MW387.32 g/mol
LogP4.17
Rot. Bonds5

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

(4-cyanophenyl) 3-[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propanoate (PubChem CID 16588065) has the molecular formula C19H12F3N3O3 and a molecular weight of 387.32 g/mol. Its IUPAC name is (4-cyanophenyl) 3-[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propanoate.

Molecular Properties

Compound Name(4-cyanophenyl) 3-[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propanoate
PubChem CID16588065
Molecular FormulaC19H12F3N3O3
Molecular Weight387.32 g/mol
Exact Mass387.08
IUPAC Name(4-cyanophenyl) 3-[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propanoate
SMILESN#Cc1ccc(OC(=O)CCc2nnc(-c3cccc(C(F)(F)F)c3)o2)cc1
InChIInChI=1S/C19H12F3N3O3/c20-19(21,22)14-3-1-2-13(10-14)18-25-24-16(28-18)8-9-17(26)27-15-6-4-12(11-23)5-7-15/h1-7,10H,8-9H2
InChIKeyRUGWZCQDJLAPST-UHFFFAOYSA-N
XLogP4.17
TPSA89.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.32
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 3-[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propanoate?
The IUPAC name of (4-cyanophenyl) 3-[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propanoate (CID 16588065) is (4-cyanophenyl) 3-[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propanoate.
What is the SMILES notation for (4-cyanophenyl) 3-[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propanoate?
The canonical SMILES for (4-cyanophenyl) 3-[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propanoate is N#Cc1ccc(OC(=O)CCc2nnc(-c3cccc(C(F)(F)F)c3)o2)cc1.
What is the InChIKey of (4-cyanophenyl) 3-[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propanoate?
The InChIKey is RUGWZCQDJLAPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N3O3/c20-19(21,22)14-3-1-2-13(10-14)18-25-24-16(28-18)8-9-17(26)27-15-6-4-12(11-23)5-7-15/h1-7,10H,8-9H2.
What are the key properties of (4-cyanophenyl) 3-[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propanoate?
(4-cyanophenyl) 3-[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propanoate has a molecular weight of 387.32 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 3-[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propanoate is sourced from PubChem (CID 16588065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).