N-[[3-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide

C25H26F3N5O4 — CID 2092747

About N-[[3-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide

N-[[3-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide (PubChem CID 2092747) has the molecular formula C25H26F3N5O4 and a molecular weight of 517.51 g/mol. Its IUPAC name is N-[[3-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[[3-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
• PubChem CID: 2092747
• Molecular Formula: C25H26F3N5O4
• Molecular Weight: 517.51 g/mol
• Exact Mass: 517.19
• IUPAC Name: N-[[3-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
• SMILES: COc1cc(C=NNC(=O)Cn2ccc(C(F)(F)F)n2)ccc1OCC(=O)Nc1c(C)cc(C)cc1C
• InChI: InChI=1S/C25H26F3N5O4/c1-15-9-16(2)24(17(3)10-15)30-23(35)14-37-19-6-5-18(11-20(19)36-4)12-29-31-22(34)13-33-8-7-21(32-33)25(26,27)28/h5-12H,13-14H2,1-4H3,(H,30,35)(H,31,34)
• InChIKey: DMJPGKLHGXFTGF-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 106.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.51
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-[[3-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?

The IUPAC name of N-[[3-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide (CID 2092747) is N-[[3-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide.

What is the SMILES notation for N-[[3-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?

The canonical SMILES for N-[[3-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide is COc1cc(C=NNC(=O)Cn2ccc(C(F)(F)F)n2)ccc1OCC(=O)Nc1c(C)cc(C)cc1C.

What is the InChIKey of N-[[3-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?

The InChIKey is DMJPGKLHGXFTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O4/c1-15-9-16(2)24(17(3)10-15)30-23(35)14-37-19-6-5-18(11-20(19)36-4)12-29-31-22(34)13-33-8-7-21(32-33)25(26,27)28/h5-12H,13-14H2,1-4H3,(H,30,35)(H,31,34).

What are the key properties of N-[[3-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide?

N-[[3-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide has a molecular weight of 517.51 g/mol, XLogP of 4.00, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 2092747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).