(E)-3-phenyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enamide

C19H14F3N3O2 — CID 171357207

IUPAC(E)-3-phenyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NCc1nc(-c2ccc(C(F)(F)F)cc2)no1
InChIInChI=1S/C19H14F3N3O2/c20-19(21,22)15-9-7-14(8-10-15)18-24-17(27-25-18)12-23-16(26)11-6-13-4-2-1-3-5-13/h1-11H,12H2,(H,23,26)/b11-6+
InChIKeyPHDSCFXREHSHAM-IZZDOVSWSA-N
MW373.33 g/mol
LogP4.09
Rot. Bonds5

About (E)-3-phenyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enamide

(E)-3-phenyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enamide (PubChem CID 171357207) has the molecular formula C19H14F3N3O2 and a molecular weight of 373.33 g/mol. Its IUPAC name is (E)-3-phenyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-phenyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enamide
PubChem CID171357207
Molecular FormulaC19H14F3N3O2
Molecular Weight373.33 g/mol
Exact Mass373.10
IUPAC Name(E)-3-phenyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NCc1nc(-c2ccc(C(F)(F)F)cc2)no1
InChIInChI=1S/C19H14F3N3O2/c20-19(21,22)15-9-7-14(8-10-15)18-24-17(27-25-18)12-23-16(26)11-6-13-4-2-1-3-5-13/h1-11H,12H2,(H,23,26)/b11-6+
InChIKeyPHDSCFXREHSHAM-IZZDOVSWSA-N
XLogP4.09
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.33
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-phenyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-phenyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enamide (CID 171357207) is (E)-3-phenyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-phenyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-phenyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enamide is O=C(/C=C/c1ccccc1)NCc1nc(-c2ccc(C(F)(F)F)cc2)no1.
What is the InChIKey of (E)-3-phenyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enamide?
The InChIKey is PHDSCFXREHSHAM-IZZDOVSWSA-N. The full InChI is InChI=1S/C19H14F3N3O2/c20-19(21,22)15-9-7-14(8-10-15)18-24-17(27-25-18)12-23-16(26)11-6-13-4-2-1-3-5-13/h1-11H,12H2,(H,23,26)/b11-6+.
What are the key properties of (E)-3-phenyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enamide?
(E)-3-phenyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enamide has a molecular weight of 373.33 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-phenyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enamide is sourced from PubChem (CID 171357207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).