3-[[1-benzyl-2,5-dihydroxy-4-[(2,2,2-trifluoro-1-thiophen-2-ylethylidene)amino]pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

C26H23F3N4O4S — CID 90714280

About 3-[[1-benzyl-2,5-dihydroxy-4-[(2,2,2-trifluoro-1-thiophen-2-ylethylidene)amino]pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

3-[[1-benzyl-2,5-dihydroxy-4-[(2,2,2-trifluoro-1-thiophen-2-ylethylidene)amino]pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (PubChem CID 90714280) has the molecular formula C26H23F3N4O4S and a molecular weight of 544.56 g/mol. Its IUPAC name is 3-[[1-benzyl-2,5-dihydroxy-4-[(2,2,2-trifluoro-1-thiophen-2-ylethylidene)amino]pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 3-[[1-benzyl-2,5-dihydroxy-4-[(2,2,2-trifluoro-1-thiophen-2-ylethylidene)amino]pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
• PubChem CID: 90714280
• Molecular Formula: C26H23F3N4O4S
• Molecular Weight: 544.56 g/mol
• Exact Mass: 544.14
• IUPAC Name: 3-[[1-benzyl-2,5-dihydroxy-4-[(2,2,2-trifluoro-1-thiophen-2-ylethylidene)amino]pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
• SMILES: CN(C)C(=O)c1cccc(Nc2c(/N=C(/c3cccs3)C(F)(F)F)c(O)n(Cc3ccccc3)c2O)c1O
• InChI: InChI=1S/C26H23F3N4O4S/c1-32(2)23(35)16-10-6-11-17(21(16)34)30-19-20(31-22(26(27,28)29)18-12-7-13-38-18)25(37)33(24(19)36)14-15-8-4-3-5-9-15/h3-13,30,34,36-37H,14H2,1-2H3/b31-22-
• InChIKey: VPFDFHUDSHNKFY-VAMRJTSQSA-N
• XLogP: 5.84
• TPSA: 110.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.56
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[1-benzyl-2,5-dihydroxy-4-[(2,2,2-trifluoro-1-thiophen-2-ylethylidene)amino]pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?

The IUPAC name of 3-[[1-benzyl-2,5-dihydroxy-4-[(2,2,2-trifluoro-1-thiophen-2-ylethylidene)amino]pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (CID 90714280) is 3-[[1-benzyl-2,5-dihydroxy-4-[(2,2,2-trifluoro-1-thiophen-2-ylethylidene)amino]pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

What is the SMILES notation for 3-[[1-benzyl-2,5-dihydroxy-4-[(2,2,2-trifluoro-1-thiophen-2-ylethylidene)amino]pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?

The canonical SMILES for 3-[[1-benzyl-2,5-dihydroxy-4-[(2,2,2-trifluoro-1-thiophen-2-ylethylidene)amino]pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(Nc2c(/N=C(/c3cccs3)C(F)(F)F)c(O)n(Cc3ccccc3)c2O)c1O.

What is the InChIKey of 3-[[1-benzyl-2,5-dihydroxy-4-[(2,2,2-trifluoro-1-thiophen-2-ylethylidene)amino]pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?

The InChIKey is VPFDFHUDSHNKFY-VAMRJTSQSA-N. The full InChI is InChI=1S/C26H23F3N4O4S/c1-32(2)23(35)16-10-6-11-17(21(16)34)30-19-20(31-22(26(27,28)29)18-12-7-13-38-18)25(37)33(24(19)36)14-15-8-4-3-5-9-15/h3-13,30,34,36-37H,14H2,1-2H3/b31-22-.

What are the key properties of 3-[[1-benzyl-2,5-dihydroxy-4-[(2,2,2-trifluoro-1-thiophen-2-ylethylidene)amino]pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?

3-[[1-benzyl-2,5-dihydroxy-4-[(2,2,2-trifluoro-1-thiophen-2-ylethylidene)amino]pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide has a molecular weight of 544.56 g/mol, XLogP of 5.84, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-benzyl-2,5-dihydroxy-4-[(2,2,2-trifluoro-1-thiophen-2-ylethylidene)amino]pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 90714280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).