(E)-3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(3-fluorophenoxy)ethyl]-4-iminobut-2-enamide

C15H13F3N4O3 — CID 156525523

IUPAC(E)-3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(3-fluorophenoxy)ethyl]-4-iminobut-2-enamide
SMILES[H]/N=C/C(=C\C(=O)NCCOc1cccc(F)c1)c1nnc(C(F)F)o1
InChIInChI=1S/C15H13F3N4O3/c16-10-2-1-3-11(7-10)24-5-4-20-12(23)6-9(8-19)14-21-22-15(25-14)13(17)18/h1-3,6-8,13,19H,4-5H2,(H,20,23)/b9-6+,19-8+
InChIKeyUCZOBPGFHKBFSP-PQISYLNESA-N
MW354.29 g/mol
LogP2.37
Rot. Bonds8

About (E)-3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(3-fluorophenoxy)ethyl]-4-iminobut-2-enamide

(E)-3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(3-fluorophenoxy)ethyl]-4-iminobut-2-enamide (PubChem CID 156525523) has the molecular formula C15H13F3N4O3 and a molecular weight of 354.29 g/mol. Its IUPAC name is (E)-3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(3-fluorophenoxy)ethyl]-4-iminobut-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(3-fluorophenoxy)ethyl]-4-iminobut-2-enamide
PubChem CID156525523
Molecular FormulaC15H13F3N4O3
Molecular Weight354.29 g/mol
Exact Mass354.09
IUPAC Name(E)-3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(3-fluorophenoxy)ethyl]-4-iminobut-2-enamide
SMILES[H]/N=C/C(=C\C(=O)NCCOc1cccc(F)c1)c1nnc(C(F)F)o1
InChIInChI=1S/C15H13F3N4O3/c16-10-2-1-3-11(7-10)24-5-4-20-12(23)6-9(8-19)14-21-22-15(25-14)13(17)18/h1-3,6-8,13,19H,4-5H2,(H,20,23)/b9-6+,19-8+
InChIKeyUCZOBPGFHKBFSP-PQISYLNESA-N
XLogP2.37
TPSA101.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(3-fluorophenoxy)ethyl]-4-iminobut-2-enamide?
The IUPAC name of (E)-3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(3-fluorophenoxy)ethyl]-4-iminobut-2-enamide (CID 156525523) is (E)-3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(3-fluorophenoxy)ethyl]-4-iminobut-2-enamide.
What is the SMILES notation for (E)-3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(3-fluorophenoxy)ethyl]-4-iminobut-2-enamide?
The canonical SMILES for (E)-3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(3-fluorophenoxy)ethyl]-4-iminobut-2-enamide is [H]/N=C/C(=C\C(=O)NCCOc1cccc(F)c1)c1nnc(C(F)F)o1.
What is the InChIKey of (E)-3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(3-fluorophenoxy)ethyl]-4-iminobut-2-enamide?
The InChIKey is UCZOBPGFHKBFSP-PQISYLNESA-N. The full InChI is InChI=1S/C15H13F3N4O3/c16-10-2-1-3-11(7-10)24-5-4-20-12(23)6-9(8-19)14-21-22-15(25-14)13(17)18/h1-3,6-8,13,19H,4-5H2,(H,20,23)/b9-6+,19-8+.
What are the key properties of (E)-3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(3-fluorophenoxy)ethyl]-4-iminobut-2-enamide?
(E)-3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(3-fluorophenoxy)ethyl]-4-iminobut-2-enamide has a molecular weight of 354.29 g/mol, XLogP of 2.37, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(3-fluorophenoxy)ethyl]-4-iminobut-2-enamide is sourced from PubChem (CID 156525523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).