2-[3-[(E)-2-cyano-2-[2-(trifluoromethoxy)phenyl]sulfonylethenyl]-2-methyl-5-propan-2-ylpyrrol-1-yl]benzonitrile

C25H20F3N3O3S — CID 142674899

About 2-[3-[(E)-2-cyano-2-[2-(trifluoromethoxy)phenyl]sulfonylethenyl]-2-methyl-5-propan-2-ylpyrrol-1-yl]benzonitrile

2-[3-[(E)-2-cyano-2-[2-(trifluoromethoxy)phenyl]sulfonylethenyl]-2-methyl-5-propan-2-ylpyrrol-1-yl]benzonitrile (PubChem CID 142674899) has the molecular formula C25H20F3N3O3S and a molecular weight of 499.51 g/mol. Its IUPAC name is 2-[3-[(E)-2-cyano-2-[2-(trifluoromethoxy)phenyl]sulfonylethenyl]-2-methyl-5-propan-2-ylpyrrol-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[3-[(E)-2-cyano-2-[2-(trifluoromethoxy)phenyl]sulfonylethenyl]-2-methyl-5-propan-2-ylpyrrol-1-yl]benzonitrile
• PubChem CID: 142674899
• Molecular Formula: C25H20F3N3O3S
• Molecular Weight: 499.51 g/mol
• Exact Mass: 499.12
• IUPAC Name: 2-[3-[(E)-2-cyano-2-[2-(trifluoromethoxy)phenyl]sulfonylethenyl]-2-methyl-5-propan-2-ylpyrrol-1-yl]benzonitrile
• SMILES: Cc1c(/C=C(\C#N)S(=O)(=O)c2ccccc2OC(F)(F)F)cc(C(C)C)n1-c1ccccc1C#N
• InChI: InChI=1S/C25H20F3N3O3S/c1-16(2)22-13-19(17(3)31(22)21-9-5-4-8-18(21)14-29)12-20(15-30)35(32,33)24-11-7-6-10-23(24)34-25(26,27)28/h4-13,16H,1-3H3/b20-12+
• InChIKey: FPLFAXAGKUQUIA-UDWIEESQSA-N
• XLogP: 6.02
• TPSA: 95.88 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.51
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-2-cyano-2-[2-(trifluoromethoxy)phenyl]sulfonylethenyl]-2-methyl-5-propan-2-ylpyrrol-1-yl]benzonitrile?

The IUPAC name of 2-[3-[(E)-2-cyano-2-[2-(trifluoromethoxy)phenyl]sulfonylethenyl]-2-methyl-5-propan-2-ylpyrrol-1-yl]benzonitrile (CID 142674899) is 2-[3-[(E)-2-cyano-2-[2-(trifluoromethoxy)phenyl]sulfonylethenyl]-2-methyl-5-propan-2-ylpyrrol-1-yl]benzonitrile.

What is the SMILES notation for 2-[3-[(E)-2-cyano-2-[2-(trifluoromethoxy)phenyl]sulfonylethenyl]-2-methyl-5-propan-2-ylpyrrol-1-yl]benzonitrile?

The canonical SMILES for 2-[3-[(E)-2-cyano-2-[2-(trifluoromethoxy)phenyl]sulfonylethenyl]-2-methyl-5-propan-2-ylpyrrol-1-yl]benzonitrile is Cc1c(/C=C(\C#N)S(=O)(=O)c2ccccc2OC(F)(F)F)cc(C(C)C)n1-c1ccccc1C#N.

What is the InChIKey of 2-[3-[(E)-2-cyano-2-[2-(trifluoromethoxy)phenyl]sulfonylethenyl]-2-methyl-5-propan-2-ylpyrrol-1-yl]benzonitrile?

The InChIKey is FPLFAXAGKUQUIA-UDWIEESQSA-N. The full InChI is InChI=1S/C25H20F3N3O3S/c1-16(2)22-13-19(17(3)31(22)21-9-5-4-8-18(21)14-29)12-20(15-30)35(32,33)24-11-7-6-10-23(24)34-25(26,27)28/h4-13,16H,1-3H3/b20-12+.

What are the key properties of 2-[3-[(E)-2-cyano-2-[2-(trifluoromethoxy)phenyl]sulfonylethenyl]-2-methyl-5-propan-2-ylpyrrol-1-yl]benzonitrile?

2-[3-[(E)-2-cyano-2-[2-(trifluoromethoxy)phenyl]sulfonylethenyl]-2-methyl-5-propan-2-ylpyrrol-1-yl]benzonitrile has a molecular weight of 499.51 g/mol, XLogP of 6.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(E)-2-cyano-2-[2-(trifluoromethoxy)phenyl]sulfonylethenyl]-2-methyl-5-propan-2-ylpyrrol-1-yl]benzonitrile is sourced from PubChem (CID 142674899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).