2-[4-[2-morpholin-4-yl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide

C28H34F3N3O5 — CID 173469232

About 2-[4-[2-morpholin-4-yl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide

2-[4-[2-morpholin-4-yl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide (PubChem CID 173469232) has the molecular formula C28H34F3N3O5 and a molecular weight of 549.59 g/mol. Its IUPAC name is 2-[4-[2-morpholin-4-yl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[2-morpholin-4-yl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide
• PubChem CID: 173469232
• Molecular Formula: C28H34F3N3O5
• Molecular Weight: 549.59 g/mol
• Exact Mass: 549.25
• IUPAC Name: 2-[4-[2-morpholin-4-yl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide
• SMILES: O=C(COc1ccc(CC(=NOCc2ccc(C(F)(F)F)cc2)N2CCOCC2)cc1)NCC1CCOCC1
• InChI: InChI=1S/C28H34F3N3O5/c29-28(30,31)24-5-1-23(2-6-24)19-39-33-26(34-11-15-37-16-12-34)17-21-3-7-25(8-4-21)38-20-27(35)32-18-22-9-13-36-14-10-22/h1-8,22H,9-20H2,(H,32,35)
• InChIKey: ZEBHAOXZRXXIPO-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 81.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.59
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-morpholin-4-yl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide?

The IUPAC name of 2-[4-[2-morpholin-4-yl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide (CID 173469232) is 2-[4-[2-morpholin-4-yl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide.

What is the SMILES notation for 2-[4-[2-morpholin-4-yl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide?

The canonical SMILES for 2-[4-[2-morpholin-4-yl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide is O=C(COc1ccc(CC(=NOCc2ccc(C(F)(F)F)cc2)N2CCOCC2)cc1)NCC1CCOCC1.

What is the InChIKey of 2-[4-[2-morpholin-4-yl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide?

The InChIKey is ZEBHAOXZRXXIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N3O5/c29-28(30,31)24-5-1-23(2-6-24)19-39-33-26(34-11-15-37-16-12-34)17-21-3-7-25(8-4-21)38-20-27(35)32-18-22-9-13-36-14-10-22/h1-8,22H,9-20H2,(H,32,35).

What are the key properties of 2-[4-[2-morpholin-4-yl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide?

2-[4-[2-morpholin-4-yl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide has a molecular weight of 549.59 g/mol, XLogP of 4.03, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-morpholin-4-yl-2-[[4-(trifluoromethyl)phenyl]methoxyimino]ethyl]phenoxy]-N-(oxan-4-ylmethyl)acetamide is sourced from PubChem (CID 173469232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).