(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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Related Compounds

2-[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]acetic acid
CID 4200420
2-(2-chloroethyl)-5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 43513245
N-(1,3-thiazol-2-yl)-3-[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propanamide
CID 16588059
N-cycloheptyl-3-[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propanamide
CID 17440127
[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl 4-cyanobenzoate
CID 9201836
[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]methyl N-methylcarbamate
CID 3041388
N-(3-chloro-2-methylphenyl)-3-[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propanamide
CID 16588077
propan-2-yl 4-[3-[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propanoylamino]benzoate
CID 16588286
3-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 110334389
N-(2,3-dihydro-1H-inden-5-yl)-3-[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propanamide
CID 16588213
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[5-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]propanamide
CID 16588084
(4-chlorophenyl) 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate
CID 134049813

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).