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

C20H14ClF3N4OS — CID 4012103

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

3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 4012103) has the molecular formula C20H14ClF3N4OS and a molecular weight of 450.87 g/mol. Its IUPAC name is 3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: 3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
• PubChem CID: 4012103
• Molecular Formula: C20H14ClF3N4OS
• Molecular Weight: 450.87 g/mol
• Exact Mass: 450.05
• IUPAC Name: 3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
• SMILES: Cc1cc(C=C(C#N)C(=O)Nc2nccs2)c(C)n1-c1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C20H14ClF3N4OS/c1-11-7-13(8-14(10-25)18(29)27-19-26-5-6-30-19)12(2)28(11)15-3-4-17(21)16(9-15)20(22,23)24/h3-9H,1-2H3,(H,26,27,29)
• InChIKey: IYENPHHEJJVNEN-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 70.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.87
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', '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 3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide?

The IUPAC name of 3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide (CID 4012103) is 3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide.

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

The canonical SMILES for 3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide is Cc1cc(C=C(C#N)C(=O)Nc2nccs2)c(C)n1-c1ccc(Cl)c(C(F)(F)F)c1.

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

The InChIKey is IYENPHHEJJVNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N4OS/c1-11-7-13(8-14(10-25)18(29)27-19-26-5-6-30-19)12(2)28(11)15-3-4-17(21)16(9-15)20(22,23)24/h3-9H,1-2H3,(H,26,27,29).

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

3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 450.87 g/mol, XLogP of 5.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 4012103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).