(Z)-2-cyano-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

C22H13F3N4O4 — CID 126227833

About (Z)-2-cyano-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

(Z)-2-cyano-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 126227833) has the molecular formula C22H13F3N4O4 and a molecular weight of 454.36 g/mol. Its IUPAC name is (Z)-2-cyano-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 126227833
• Molecular Formula: C22H13F3N4O4
• Molecular Weight: 454.36 g/mol
• Exact Mass: 454.09
• IUPAC Name: (Z)-2-cyano-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
• SMILES: N#C/C(=C/c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1)C(=O)Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C22H13F3N4O4/c23-22(24,25)16-2-1-3-17(11-16)28-21(30)15(12-26)10-14-4-7-19(8-5-14)33-20-9-6-18(13-27-20)29(31)32/h1-11,13H,(H,28,30)/b15-10-
• InChIKey: UBXWOYHBOQEPBA-GDNBJRDFSA-N
• XLogP: 5.35
• TPSA: 118.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.36
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?

The IUPAC name of (Z)-2-cyano-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 126227833) is (Z)-2-cyano-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.

What is the SMILES notation for (Z)-2-cyano-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?

The canonical SMILES for (Z)-2-cyano-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is N#C/C(=C/c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1)C(=O)Nc1cccc(C(F)(F)F)c1.

What is the InChIKey of (Z)-2-cyano-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?

The InChIKey is UBXWOYHBOQEPBA-GDNBJRDFSA-N. The full InChI is InChI=1S/C22H13F3N4O4/c23-22(24,25)16-2-1-3-17(11-16)28-21(30)15(12-26)10-14-4-7-19(8-5-14)33-20-9-6-18(13-27-20)29(31)32/h1-11,13H,(H,28,30)/b15-10-.

What are the key properties of (Z)-2-cyano-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?

(Z)-2-cyano-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 454.36 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 126227833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).