(Z)-N-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-4,4,4-trifluoro-3-[formyl(methyl)amino]-N-methylbut-2-enamide

C18H16ClF3N4O3 — CID 169129246

About (Z)-N-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-4,4,4-trifluoro-3-[formyl(methyl)amino]-N-methylbut-2-enamide

(Z)-N-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-4,4,4-trifluoro-3-[formyl(methyl)amino]-N-methylbut-2-enamide (PubChem CID 169129246) has the molecular formula C18H16ClF3N4O3 and a molecular weight of 428.80 g/mol. Its IUPAC name is (Z)-N-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-4,4,4-trifluoro-3-[formyl(methyl)amino]-N-methylbut-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-4,4,4-trifluoro-3-[formyl(methyl)amino]-N-methylbut-2-enamide
• PubChem CID: 169129246
• Molecular Formula: C18H16ClF3N4O3
• Molecular Weight: 428.80 g/mol
• Exact Mass: 428.09
• IUPAC Name: (Z)-N-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-4,4,4-trifluoro-3-[formyl(methyl)amino]-N-methylbut-2-enamide
• SMILES: CN(Cc1nc(/C=C/c2ccc(Cl)cc2)no1)C(=O)/C=C(\N(C)C=O)C(F)(F)F
• InChI: InChI=1S/C18H16ClF3N4O3/c1-25(17(28)9-14(18(20,21)22)26(2)11-27)10-16-23-15(24-29-16)8-5-12-3-6-13(19)7-4-12/h3-9,11H,10H2,1-2H3/b8-5+,14-9-
• InChIKey: ZGACGNMDEZJHFV-AYPDRCFHSA-N
• XLogP: 3.39
• TPSA: 79.54 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.80
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-4,4,4-trifluoro-3-[formyl(methyl)amino]-N-methylbut-2-enamide?

The IUPAC name of (Z)-N-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-4,4,4-trifluoro-3-[formyl(methyl)amino]-N-methylbut-2-enamide (CID 169129246) is (Z)-N-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-4,4,4-trifluoro-3-[formyl(methyl)amino]-N-methylbut-2-enamide.

What is the SMILES notation for (Z)-N-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-4,4,4-trifluoro-3-[formyl(methyl)amino]-N-methylbut-2-enamide?

The canonical SMILES for (Z)-N-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-4,4,4-trifluoro-3-[formyl(methyl)amino]-N-methylbut-2-enamide is CN(Cc1nc(/C=C/c2ccc(Cl)cc2)no1)C(=O)/C=C(\N(C)C=O)C(F)(F)F.

What is the InChIKey of (Z)-N-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-4,4,4-trifluoro-3-[formyl(methyl)amino]-N-methylbut-2-enamide?

The InChIKey is ZGACGNMDEZJHFV-AYPDRCFHSA-N. The full InChI is InChI=1S/C18H16ClF3N4O3/c1-25(17(28)9-14(18(20,21)22)26(2)11-27)10-16-23-15(24-29-16)8-5-12-3-6-13(19)7-4-12/h3-9,11H,10H2,1-2H3/b8-5+,14-9-.

What are the key properties of (Z)-N-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-4,4,4-trifluoro-3-[formyl(methyl)amino]-N-methylbut-2-enamide?

(Z)-N-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-4,4,4-trifluoro-3-[formyl(methyl)amino]-N-methylbut-2-enamide has a molecular weight of 428.80 g/mol, XLogP of 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[[3-[(E)-2-(4-chlorophenyl)ethenyl]-1,2,4-oxadiazol-5-yl]methyl]-4,4,4-trifluoro-3-[formyl(methyl)amino]-N-methylbut-2-enamide is sourced from PubChem (CID 169129246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).