(E)-3-(1,3-benzodioxol-5-yl)-1-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]prop-2-en-1-one

C22H16F3N3O4 — CID 71784100

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-1-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)N1CC(c2nc(-c3cccc(C(F)(F)F)c3)no2)C1
InChIInChI=1S/C22H16F3N3O4/c23-22(24,25)16-3-1-2-14(9-16)20-26-21(32-27-20)15-10-28(11-15)19(29)7-5-13-4-6-17-18(8-13)31-12-30-17/h1-9,15H,10-12H2/b7-5+
InChIKeyAZUBATXSNFYWKA-FNORWQNLSA-N
MW443.38 g/mol
LogP4.12
Rot. Bonds4

About (E)-3-(1,3-benzodioxol-5-yl)-1-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]prop-2-en-1-one

(E)-3-(1,3-benzodioxol-5-yl)-1-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 71784100) has the molecular formula C22H16F3N3O4 and a molecular weight of 443.38 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-1-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-1-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]prop-2-en-1-one
PubChem CID71784100
Molecular FormulaC22H16F3N3O4
Molecular Weight443.38 g/mol
Exact Mass443.11
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-1-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)N1CC(c2nc(-c3cccc(C(F)(F)F)c3)no2)C1
InChIInChI=1S/C22H16F3N3O4/c23-22(24,25)16-3-1-2-14(9-16)20-26-21(32-27-20)15-10-28(11-15)19(29)7-5-13-4-6-17-18(8-13)31-12-30-17/h1-9,15H,10-12H2/b7-5+
InChIKeyAZUBATXSNFYWKA-FNORWQNLSA-N
XLogP4.12
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.38
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(1,3-benzodioxol-5-yl)-1-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]prop-2-en-1-one (CID 71784100) is (E)-3-(1,3-benzodioxol-5-yl)-1-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-1-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-1-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]prop-2-en-1-one is O=C(/C=C/c1ccc2c(c1)OCO2)N1CC(c2nc(-c3cccc(C(F)(F)F)c3)no2)C1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-1-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]prop-2-en-1-one?
The InChIKey is AZUBATXSNFYWKA-FNORWQNLSA-N. The full InChI is InChI=1S/C22H16F3N3O4/c23-22(24,25)16-3-1-2-14(9-16)20-26-21(32-27-20)15-10-28(11-15)19(29)7-5-13-4-6-17-18(8-13)31-12-30-17/h1-9,15H,10-12H2/b7-5+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-1-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]prop-2-en-1-one?
(E)-3-(1,3-benzodioxol-5-yl)-1-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 443.38 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-1-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 71784100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).