(Z)-2-cyano-3-(3,5-dichlorophenyl)-3-hydroxy-N-[4-(trifluoromethyl)phenyl]prop-2-enamide

C17H9Cl2F3N2O2 — CID 54735328

About (Z)-2-cyano-3-(3,5-dichlorophenyl)-3-hydroxy-N-[4-(trifluoromethyl)phenyl]prop-2-enamide

(Z)-2-cyano-3-(3,5-dichlorophenyl)-3-hydroxy-N-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 54735328) has the molecular formula C17H9Cl2F3N2O2 and a molecular weight of 401.17 g/mol. Its IUPAC name is (Z)-2-cyano-3-(3,5-dichlorophenyl)-3-hydroxy-N-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-(3,5-dichlorophenyl)-3-hydroxy-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 54735328
• Molecular Formula: C17H9Cl2F3N2O2
• Molecular Weight: 401.17 g/mol
• Exact Mass: 400.00
• IUPAC Name: (Z)-2-cyano-3-(3,5-dichlorophenyl)-3-hydroxy-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
• SMILES: N#C/C(C(=O)Nc1ccc(C(F)(F)F)cc1)=C(/O)c1cc(Cl)cc(Cl)c1
• InChI: InChI=1S/C17H9Cl2F3N2O2/c18-11-5-9(6-12(19)7-11)15(25)14(8-23)16(26)24-13-3-1-10(2-4-13)17(20,21)22/h1-7,25H,(H,24,26)/b15-14-
• InChIKey: FVJSEJNZNQVVDZ-PFONDFGASA-N
• XLogP: 5.44
• TPSA: 73.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.17
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 (Z)-2-cyano-3-(3,5-dichlorophenyl)-3-hydroxy-N-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The IUPAC name of (Z)-2-cyano-3-(3,5-dichlorophenyl)-3-hydroxy-N-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 54735328) is (Z)-2-cyano-3-(3,5-dichlorophenyl)-3-hydroxy-N-[4-(trifluoromethyl)phenyl]prop-2-enamide.

What is the SMILES notation for (Z)-2-cyano-3-(3,5-dichlorophenyl)-3-hydroxy-N-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The canonical SMILES for (Z)-2-cyano-3-(3,5-dichlorophenyl)-3-hydroxy-N-[4-(trifluoromethyl)phenyl]prop-2-enamide is N#C/C(C(=O)Nc1ccc(C(F)(F)F)cc1)=C(/O)c1cc(Cl)cc(Cl)c1.

What is the InChIKey of (Z)-2-cyano-3-(3,5-dichlorophenyl)-3-hydroxy-N-[4-(trifluoromethyl)phenyl]prop-2-enamide?

The InChIKey is FVJSEJNZNQVVDZ-PFONDFGASA-N. The full InChI is InChI=1S/C17H9Cl2F3N2O2/c18-11-5-9(6-12(19)7-11)15(25)14(8-23)16(26)24-13-3-1-10(2-4-13)17(20,21)22/h1-7,25H,(H,24,26)/b15-14-.

What are the key properties of (Z)-2-cyano-3-(3,5-dichlorophenyl)-3-hydroxy-N-[4-(trifluoromethyl)phenyl]prop-2-enamide?

(Z)-2-cyano-3-(3,5-dichlorophenyl)-3-hydroxy-N-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 401.17 g/mol, XLogP of 5.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-3-(3,5-dichlorophenyl)-3-hydroxy-N-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 54735328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).