5-fluoro-N-(5-fluoro-2-methylphenyl)-4-[[(Z)-(4-formylmorpholin-3-ylidene)amino]-methylamino]-2-(2,2,2-trifluoroethoxy)benzamide

C22H21F5N4O4 — CID 134474422

About 5-fluoro-N-(5-fluoro-2-methylphenyl)-4-[[(Z)-(4-formylmorpholin-3-ylidene)amino]-methylamino]-2-(2,2,2-trifluoroethoxy)benzamide

5-fluoro-N-(5-fluoro-2-methylphenyl)-4-[[(Z)-(4-formylmorpholin-3-ylidene)amino]-methylamino]-2-(2,2,2-trifluoroethoxy)benzamide (PubChem CID 134474422) has the molecular formula C22H21F5N4O4 and a molecular weight of 500.42 g/mol. Its IUPAC name is 5-fluoro-N-(5-fluoro-2-methylphenyl)-4-[[(Z)-(4-formylmorpholin-3-ylidene)amino]-methylamino]-2-(2,2,2-trifluoroethoxy)benzamide.

Molecular Properties

• Compound Name: 5-fluoro-N-(5-fluoro-2-methylphenyl)-4-[[(Z)-(4-formylmorpholin-3-ylidene)amino]-methylamino]-2-(2,2,2-trifluoroethoxy)benzamide
• PubChem CID: 134474422
• Molecular Formula: C22H21F5N4O4
• Molecular Weight: 500.42 g/mol
• Exact Mass: 500.15
• IUPAC Name: 5-fluoro-N-(5-fluoro-2-methylphenyl)-4-[[(Z)-(4-formylmorpholin-3-ylidene)amino]-methylamino]-2-(2,2,2-trifluoroethoxy)benzamide
• SMILES: Cc1ccc(F)cc1NC(=O)c1cc(F)c(N(C)/N=C2/COCCN2C=O)cc1OCC(F)(F)F
• InChI: InChI=1S/C22H21F5N4O4/c1-13-3-4-14(23)7-17(13)28-21(33)15-8-16(24)18(9-19(15)35-11-22(25,26)27)30(2)29-20-10-34-6-5-31(20)12-32/h3-4,7-9,12H,5-6,10-11H2,1-2H3,(H,28,33)/b29-20-
• InChIKey: DKSQWTZHHNNZMT-BRPDVVIDSA-N
• XLogP: 3.70
• TPSA: 83.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.42
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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 5-fluoro-N-(5-fluoro-2-methylphenyl)-4-[[(Z)-(4-formylmorpholin-3-ylidene)amino]-methylamino]-2-(2,2,2-trifluoroethoxy)benzamide?

The IUPAC name of 5-fluoro-N-(5-fluoro-2-methylphenyl)-4-[[(Z)-(4-formylmorpholin-3-ylidene)amino]-methylamino]-2-(2,2,2-trifluoroethoxy)benzamide (CID 134474422) is 5-fluoro-N-(5-fluoro-2-methylphenyl)-4-[[(Z)-(4-formylmorpholin-3-ylidene)amino]-methylamino]-2-(2,2,2-trifluoroethoxy)benzamide.

What is the SMILES notation for 5-fluoro-N-(5-fluoro-2-methylphenyl)-4-[[(Z)-(4-formylmorpholin-3-ylidene)amino]-methylamino]-2-(2,2,2-trifluoroethoxy)benzamide?

The canonical SMILES for 5-fluoro-N-(5-fluoro-2-methylphenyl)-4-[[(Z)-(4-formylmorpholin-3-ylidene)amino]-methylamino]-2-(2,2,2-trifluoroethoxy)benzamide is Cc1ccc(F)cc1NC(=O)c1cc(F)c(N(C)/N=C2/COCCN2C=O)cc1OCC(F)(F)F.

What is the InChIKey of 5-fluoro-N-(5-fluoro-2-methylphenyl)-4-[[(Z)-(4-formylmorpholin-3-ylidene)amino]-methylamino]-2-(2,2,2-trifluoroethoxy)benzamide?

The InChIKey is DKSQWTZHHNNZMT-BRPDVVIDSA-N. The full InChI is InChI=1S/C22H21F5N4O4/c1-13-3-4-14(23)7-17(13)28-21(33)15-8-16(24)18(9-19(15)35-11-22(25,26)27)30(2)29-20-10-34-6-5-31(20)12-32/h3-4,7-9,12H,5-6,10-11H2,1-2H3,(H,28,33)/b29-20-.

What are the key properties of 5-fluoro-N-(5-fluoro-2-methylphenyl)-4-[[(Z)-(4-formylmorpholin-3-ylidene)amino]-methylamino]-2-(2,2,2-trifluoroethoxy)benzamide?

5-fluoro-N-(5-fluoro-2-methylphenyl)-4-[[(Z)-(4-formylmorpholin-3-ylidene)amino]-methylamino]-2-(2,2,2-trifluoroethoxy)benzamide has a molecular weight of 500.42 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-N-(5-fluoro-2-methylphenyl)-4-[[(Z)-(4-formylmorpholin-3-ylidene)amino]-methylamino]-2-(2,2,2-trifluoroethoxy)benzamide is sourced from PubChem (CID 134474422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).