[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]phenyl]methyl-morpholin-4-ylsulfonylamino] acetate

C25H26F3N3O7S — CID 87798368

About [[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]phenyl]methyl-morpholin-4-ylsulfonylamino] acetate

[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]phenyl]methyl-morpholin-4-ylsulfonylamino] acetate (PubChem CID 87798368) has the molecular formula C25H26F3N3O7S and a molecular weight of 569.56 g/mol. Its IUPAC name is [[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]phenyl]methyl-morpholin-4-ylsulfonylamino] acetate.

Molecular Properties

• Compound Name: [[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]phenyl]methyl-morpholin-4-ylsulfonylamino] acetate
• PubChem CID: 87798368
• Molecular Formula: C25H26F3N3O7S
• Molecular Weight: 569.56 g/mol
• Exact Mass: 569.14
• IUPAC Name: [[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]phenyl]methyl-morpholin-4-ylsulfonylamino] acetate
• SMILES: CC(=O)ON(Cc1cccc(OCc2oc(-c3ccc(C(F)(F)F)cc3)nc2C)c1)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C25H26F3N3O7S/c1-17-23(37-24(29-17)20-6-8-21(9-7-20)25(26,27)28)16-36-22-5-3-4-19(14-22)15-31(38-18(2)32)39(33,34)30-10-12-35-13-11-30/h3-9,14H,10-13,15-16H2,1-2H3
• InChIKey: LZVQUTNHJIJSKZ-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 111.41 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.56
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]phenyl]methyl-morpholin-4-ylsulfonylamino] acetate?

The IUPAC name of [[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]phenyl]methyl-morpholin-4-ylsulfonylamino] acetate (CID 87798368) is [[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]phenyl]methyl-morpholin-4-ylsulfonylamino] acetate.

What is the SMILES notation for [[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]phenyl]methyl-morpholin-4-ylsulfonylamino] acetate?

The canonical SMILES for [[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]phenyl]methyl-morpholin-4-ylsulfonylamino] acetate is CC(=O)ON(Cc1cccc(OCc2oc(-c3ccc(C(F)(F)F)cc3)nc2C)c1)S(=O)(=O)N1CCOCC1.

What is the InChIKey of [[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]phenyl]methyl-morpholin-4-ylsulfonylamino] acetate?

The InChIKey is LZVQUTNHJIJSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O7S/c1-17-23(37-24(29-17)20-6-8-21(9-7-20)25(26,27)28)16-36-22-5-3-4-19(14-22)15-31(38-18(2)32)39(33,34)30-10-12-35-13-11-30/h3-9,14H,10-13,15-16H2,1-2H3.

What are the key properties of [[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]phenyl]methyl-morpholin-4-ylsulfonylamino] acetate?

[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]phenyl]methyl-morpholin-4-ylsulfonylamino] acetate has a molecular weight of 569.56 g/mol, XLogP of 4.10, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]phenyl]methyl-morpholin-4-ylsulfonylamino] acetate is sourced from PubChem (CID 87798368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).