(Z)-2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

C21H12F3N3O4 — CID 1182671

About (Z)-2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

(Z)-2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 1182671) has the molecular formula C21H12F3N3O4 and a molecular weight of 427.34 g/mol. Its IUPAC name is (Z)-2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 1182671
• Molecular Formula: C21H12F3N3O4
• Molecular Weight: 427.34 g/mol
• Exact Mass: 427.08
• IUPAC Name: (Z)-2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
• SMILES: N#C/C(=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)C(=O)Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C21H12F3N3O4/c22-21(23,24)15-4-2-5-16(11-15)26-20(28)14(12-25)10-18-7-8-19(31-18)13-3-1-6-17(9-13)27(29)30/h1-11H,(H,26,28)/b14-10-
• InChIKey: LXSPLIWZANAJGT-UVTDQMKNSA-N
• XLogP: 5.42
• TPSA: 109.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.34
LogP ≤ 5	5.42
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?

The IUPAC name of (Z)-2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 1182671) is (Z)-2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.

What is the SMILES notation for (Z)-2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?

The canonical SMILES for (Z)-2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is N#C/C(=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)C(=O)Nc1cccc(C(F)(F)F)c1.

What is the InChIKey of (Z)-2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?

The InChIKey is LXSPLIWZANAJGT-UVTDQMKNSA-N. The full InChI is InChI=1S/C21H12F3N3O4/c22-21(23,24)15-4-2-5-16(11-15)26-20(28)14(12-25)10-18-7-8-19(31-18)13-3-1-6-17(9-13)27(29)30/h1-11H,(H,26,28)/b14-10-.

What are the key properties of (Z)-2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?

(Z)-2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 427.34 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 1182671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).