(E)-2-cyano-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

C23H18F3N3O3 — CID 39773055

About (E)-2-cyano-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

(E)-2-cyano-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 39773055) has the molecular formula C23H18F3N3O3 and a molecular weight of 441.41 g/mol. Its IUPAC name is (E)-2-cyano-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 39773055
• Molecular Formula: C23H18F3N3O3
• Molecular Weight: 441.41 g/mol
• Exact Mass: 441.13
• IUPAC Name: (E)-2-cyano-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
• SMILES: Cc1noc(C)c1COc1ccc(/C=C(\C#N)C(=O)Nc2cccc(C(F)(F)F)c2)cc1
• InChI: InChI=1S/C23H18F3N3O3/c1-14-21(15(2)32-29-14)13-31-20-8-6-16(7-9-20)10-17(12-27)22(30)28-19-5-3-4-18(11-19)23(24,25)26/h3-11H,13H2,1-2H3,(H,28,30)/b17-10+
• InChIKey: RWQVWWOIQSZHDW-LICLKQGHSA-N
• XLogP: 5.43
• TPSA: 88.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.41
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?

The IUPAC name of (E)-2-cyano-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 39773055) is (E)-2-cyano-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.

What is the SMILES notation for (E)-2-cyano-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?

The canonical SMILES for (E)-2-cyano-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is Cc1noc(C)c1COc1ccc(/C=C(\C#N)C(=O)Nc2cccc(C(F)(F)F)c2)cc1.

What is the InChIKey of (E)-2-cyano-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?

The InChIKey is RWQVWWOIQSZHDW-LICLKQGHSA-N. The full InChI is InChI=1S/C23H18F3N3O3/c1-14-21(15(2)32-29-14)13-31-20-8-6-16(7-9-20)10-17(12-27)22(30)28-19-5-3-4-18(11-19)23(24,25)26/h3-11H,13H2,1-2H3,(H,28,30)/b17-10+.

What are the key properties of (E)-2-cyano-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?

(E)-2-cyano-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 441.41 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 39773055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).