(Z)-2-cyano-3-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

C23H17F3IN3O — CID 2388853

About (Z)-2-cyano-3-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

(Z)-2-cyano-3-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 2388853) has the molecular formula C23H17F3IN3O and a molecular weight of 535.31 g/mol. Its IUPAC name is (Z)-2-cyano-3-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 2388853
• Molecular Formula: C23H17F3IN3O
• Molecular Weight: 535.31 g/mol
• Exact Mass: 535.04
• IUPAC Name: (Z)-2-cyano-3-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
• SMILES: Cc1cc(/C=C(/C#N)C(=O)Nc2cccc(C(F)(F)F)c2)c(C)n1-c1ccc(I)cc1
• InChI: InChI=1S/C23H17F3IN3O/c1-14-10-16(15(2)30(14)21-8-6-19(27)7-9-21)11-17(13-28)22(31)29-20-5-3-4-18(12-20)23(24,25)26/h3-12H,1-2H3,(H,29,31)/b17-11-
• InChIKey: IQYRTDGJCNRFPZ-BOPFTXTBSA-N
• XLogP: 6.26
• TPSA: 57.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.31
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?

The IUPAC name of (Z)-2-cyano-3-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 2388853) is (Z)-2-cyano-3-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.

What is the SMILES notation for (Z)-2-cyano-3-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?

The canonical SMILES for (Z)-2-cyano-3-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is Cc1cc(/C=C(/C#N)C(=O)Nc2cccc(C(F)(F)F)c2)c(C)n1-c1ccc(I)cc1.

What is the InChIKey of (Z)-2-cyano-3-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?

The InChIKey is IQYRTDGJCNRFPZ-BOPFTXTBSA-N. The full InChI is InChI=1S/C23H17F3IN3O/c1-14-10-16(15(2)30(14)21-8-6-19(27)7-9-21)11-17(13-28)22(31)29-20-5-3-4-18(12-20)23(24,25)26/h3-12H,1-2H3,(H,29,31)/b17-11-.

What are the key properties of (Z)-2-cyano-3-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?

(Z)-2-cyano-3-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 535.31 g/mol, XLogP of 6.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-3-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 2388853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).