N'-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]-N-(4-phenoxyphenyl)oxamide

C28H23F3N4O3 — CID 94837077

About N'-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]-N-(4-phenoxyphenyl)oxamide

N'-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]-N-(4-phenoxyphenyl)oxamide (PubChem CID 94837077) has the molecular formula C28H23F3N4O3 and a molecular weight of 520.51 g/mol. Its IUPAC name is N'-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]-N-(4-phenoxyphenyl)oxamide.

Molecular Properties

• Compound Name: N'-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]-N-(4-phenoxyphenyl)oxamide
• PubChem CID: 94837077
• Molecular Formula: C28H23F3N4O3
• Molecular Weight: 520.51 g/mol
• Exact Mass: 520.17
• IUPAC Name: N'-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]-N-(4-phenoxyphenyl)oxamide
• SMILES: Cc1cc(/C=N\NC(=O)C(=O)Nc2ccc(Oc3ccccc3)cc2)c(C)n1-c1ccccc1C(F)(F)F
• InChI: InChI=1S/C28H23F3N4O3/c1-18-16-20(19(2)35(18)25-11-7-6-10-24(25)28(29,30)31)17-32-34-27(37)26(36)33-21-12-14-23(15-13-21)38-22-8-4-3-5-9-22/h3-17H,1-2H3,(H,33,36)(H,34,37)/b32-17-
• InChIKey: SVGDUJBQCJNMLL-KYHGBAKBSA-N
• XLogP: 5.99
• TPSA: 84.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.51
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 N'-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]-N-(4-phenoxyphenyl)oxamide?

The IUPAC name of N'-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]-N-(4-phenoxyphenyl)oxamide (CID 94837077) is N'-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]-N-(4-phenoxyphenyl)oxamide.

What is the SMILES notation for N'-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]-N-(4-phenoxyphenyl)oxamide?

The canonical SMILES for N'-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]-N-(4-phenoxyphenyl)oxamide is Cc1cc(/C=N\NC(=O)C(=O)Nc2ccc(Oc3ccccc3)cc2)c(C)n1-c1ccccc1C(F)(F)F.

What is the InChIKey of N'-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]-N-(4-phenoxyphenyl)oxamide?

The InChIKey is SVGDUJBQCJNMLL-KYHGBAKBSA-N. The full InChI is InChI=1S/C28H23F3N4O3/c1-18-16-20(19(2)35(18)25-11-7-6-10-24(25)28(29,30)31)17-32-34-27(37)26(36)33-21-12-14-23(15-13-21)38-22-8-4-3-5-9-22/h3-17H,1-2H3,(H,33,36)(H,34,37)/b32-17-.

What are the key properties of N'-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]-N-(4-phenoxyphenyl)oxamide?

N'-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]-N-(4-phenoxyphenyl)oxamide has a molecular weight of 520.51 g/mol, XLogP of 5.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(Z)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]-N-(4-phenoxyphenyl)oxamide is sourced from PubChem (CID 94837077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).