3-[[2,5-dihydroxy-1-phenyl-4-[[2,2,2-trifluoro-1-(1H-pyrrol-2-yl)ethylidene]amino]pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

C25H22F3N5O4 — CID 136647533

About 3-[[2,5-dihydroxy-1-phenyl-4-[[2,2,2-trifluoro-1-(1H-pyrrol-2-yl)ethylidene]amino]pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

3-[[2,5-dihydroxy-1-phenyl-4-[[2,2,2-trifluoro-1-(1H-pyrrol-2-yl)ethylidene]amino]pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (PubChem CID 136647533) has the molecular formula C25H22F3N5O4 and a molecular weight of 513.48 g/mol. Its IUPAC name is 3-[[2,5-dihydroxy-1-phenyl-4-[[2,2,2-trifluoro-1-(1H-pyrrol-2-yl)ethylidene]amino]pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 3-[[2,5-dihydroxy-1-phenyl-4-[[2,2,2-trifluoro-1-(1H-pyrrol-2-yl)ethylidene]amino]pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
• PubChem CID: 136647533
• Molecular Formula: C25H22F3N5O4
• Molecular Weight: 513.48 g/mol
• Exact Mass: 513.16
• IUPAC Name: 3-[[2,5-dihydroxy-1-phenyl-4-[[2,2,2-trifluoro-1-(1H-pyrrol-2-yl)ethylidene]amino]pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
• SMILES: CN(C)C(=O)c1cccc(Nc2c(/N=C(/c3ccc[nH]3)C(F)(F)F)c(O)n(-c3ccccc3)c2O)c1O
• InChI: InChI=1S/C25H22F3N5O4/c1-32(2)22(35)15-10-6-11-16(20(15)34)30-18-19(31-21(25(26,27)28)17-12-7-13-29-17)24(37)33(23(18)36)14-8-4-3-5-9-14/h3-13,29-30,34,36-37H,1-2H3/b31-21-
• InChIKey: JPOAMDYCWBSJGV-YQYKVWLJSA-N
• XLogP: 5.05
• TPSA: 126.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.48
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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-[[2,5-dihydroxy-1-phenyl-4-[[2,2,2-trifluoro-1-(1H-pyrrol-2-yl)ethylidene]amino]pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?

The IUPAC name of 3-[[2,5-dihydroxy-1-phenyl-4-[[2,2,2-trifluoro-1-(1H-pyrrol-2-yl)ethylidene]amino]pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (CID 136647533) is 3-[[2,5-dihydroxy-1-phenyl-4-[[2,2,2-trifluoro-1-(1H-pyrrol-2-yl)ethylidene]amino]pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

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

The canonical SMILES for 3-[[2,5-dihydroxy-1-phenyl-4-[[2,2,2-trifluoro-1-(1H-pyrrol-2-yl)ethylidene]amino]pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(Nc2c(/N=C(/c3ccc[nH]3)C(F)(F)F)c(O)n(-c3ccccc3)c2O)c1O.

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

The InChIKey is JPOAMDYCWBSJGV-YQYKVWLJSA-N. The full InChI is InChI=1S/C25H22F3N5O4/c1-32(2)22(35)15-10-6-11-16(20(15)34)30-18-19(31-21(25(26,27)28)17-12-7-13-29-17)24(37)33(23(18)36)14-8-4-3-5-9-14/h3-13,29-30,34,36-37H,1-2H3/b31-21-.

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

3-[[2,5-dihydroxy-1-phenyl-4-[[2,2,2-trifluoro-1-(1H-pyrrol-2-yl)ethylidene]amino]pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide has a molecular weight of 513.48 g/mol, XLogP of 5.05, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2,5-dihydroxy-1-phenyl-4-[[2,2,2-trifluoro-1-(1H-pyrrol-2-yl)ethylidene]amino]pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 136647533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).