(E)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

C24H16F4N2O2 — CID 6129619

About (E)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

(E)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 6129619) has the molecular formula C24H16F4N2O2 and a molecular weight of 440.40 g/mol. Its IUPAC name is (E)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 6129619
• Molecular Formula: C24H16F4N2O2
• Molecular Weight: 440.40 g/mol
• Exact Mass: 440.11
• IUPAC Name: (E)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
• SMILES: N#C/C(=C\c1ccc(OCc2ccccc2F)cc1)C(=O)Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C24H16F4N2O2/c25-22-7-2-1-4-17(22)15-32-21-10-8-16(9-11-21)12-18(14-29)23(31)30-20-6-3-5-19(13-20)24(26,27)28/h1-13H,15H2,(H,30,31)/b18-12+
• InChIKey: QDLDEIXVIVATEQ-LDADJPATSA-N
• XLogP: 5.97
• TPSA: 62.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.40
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-[(2-fluorophenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?

The IUPAC name of (E)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 6129619) is (E)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.

What is the SMILES notation for (E)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?

The canonical SMILES for (E)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is N#C/C(=C\c1ccc(OCc2ccccc2F)cc1)C(=O)Nc1cccc(C(F)(F)F)c1.

What is the InChIKey of (E)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?

The InChIKey is QDLDEIXVIVATEQ-LDADJPATSA-N. The full InChI is InChI=1S/C24H16F4N2O2/c25-22-7-2-1-4-17(22)15-32-21-10-8-16(9-11-21)12-18(14-29)23(31)30-20-6-3-5-19(13-20)24(26,27)28/h1-13H,15H2,(H,30,31)/b18-12+.

What are the key properties of (E)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?

(E)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 440.40 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 6129619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).