ethyl 4-[[2-[2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate

C25H23F3N4O4 — CID 3729317

About ethyl 4-[[2-[2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate

ethyl 4-[[2-[2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate (PubChem CID 3729317) has the molecular formula C25H23F3N4O4 and a molecular weight of 500.48 g/mol. Its IUPAC name is ethyl 4-[[2-[2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
• PubChem CID: 3729317
• Molecular Formula: C25H23F3N4O4
• Molecular Weight: 500.48 g/mol
• Exact Mass: 500.17
• IUPAC Name: ethyl 4-[[2-[2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)C(=O)NN=Cc2cc(C)n(-c3ccccc3C(F)(F)F)c2C)cc1
• InChI: InChI=1S/C25H23F3N4O4/c1-4-36-24(35)17-9-11-19(12-10-17)30-22(33)23(34)31-29-14-18-13-15(2)32(16(18)3)21-8-6-5-7-20(21)25(26,27)28/h5-14H,4H2,1-3H3,(H,30,33)(H,31,34)
• InChIKey: VKZCKAKADRZYDE-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 101.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.48
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate?

The IUPAC name of ethyl 4-[[2-[2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate (CID 3729317) is ethyl 4-[[2-[2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate.

What is the SMILES notation for ethyl 4-[[2-[2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate?

The canonical SMILES for ethyl 4-[[2-[2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C(=O)NN=Cc2cc(C)n(-c3ccccc3C(F)(F)F)c2C)cc1.

What is the InChIKey of ethyl 4-[[2-[2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate?

The InChIKey is VKZCKAKADRZYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O4/c1-4-36-24(35)17-9-11-19(12-10-17)30-22(33)23(34)31-29-14-18-13-15(2)32(16(18)3)21-8-6-5-7-20(21)25(26,27)28/h5-14H,4H2,1-3H3,(H,30,33)(H,31,34).

What are the key properties of ethyl 4-[[2-[2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate?

ethyl 4-[[2-[2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate has a molecular weight of 500.48 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate is sourced from PubChem (CID 3729317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).