[1-[2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethylcarbamoyloxy]-2-methylpropyl] 2-amino-2-phenylacetate;2,2,2-trifluoroacetic acid

C30H37F6N3O8 — CID 146469578

About [1-[2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethylcarbamoyloxy]-2-methylpropyl] 2-amino-2-phenylacetate;2,2,2-trifluoroacetic acid

[1-[2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethylcarbamoyloxy]-2-methylpropyl] 2-amino-2-phenylacetate;2,2,2-trifluoroacetic acid (PubChem CID 146469578) has the molecular formula C30H37F6N3O8 and a molecular weight of 681.63 g/mol. Its IUPAC name is [1-[2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethylcarbamoyloxy]-2-methylpropyl] 2-amino-2-phenylacetate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [1-[2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethylcarbamoyloxy]-2-methylpropyl] 2-amino-2-phenylacetate;2,2,2-trifluoroacetic acid
• PubChem CID: 146469578
• Molecular Formula: C30H37F6N3O8
• Molecular Weight: 681.63 g/mol
• Exact Mass: 681.25
• IUPAC Name: [1-[2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethylcarbamoyloxy]-2-methylpropyl] 2-amino-2-phenylacetate;2,2,2-trifluoroacetic acid
• SMILES: COCCCC/C(=N\OCCNC(=O)OC(OC(=O)C(N)c1ccccc1)C(C)C)c1ccc(C(F)(F)F)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H36F3N3O6.C2HF3O2/c1-19(2)26(39-25(35)24(32)21-9-5-4-6-10-21)40-27(36)33-16-18-38-34-23(11-7-8-17-37-3)20-12-14-22(15-13-20)28(29,30)31;3-2(4,5)1(6)7/h4-6,9-10,12-15,19,24,26H,7-8,11,16-18,32H2,1-3H3,(H,33,36);(H,6,7)/b34-23+
• InChIKey: HOJUZRDUDBJNQI-ABYLTVOZSA-N
• XLogP: 5.83
• TPSA: 158.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.63
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 [1-[2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethylcarbamoyloxy]-2-methylpropyl] 2-amino-2-phenylacetate;2,2,2-trifluoroacetic acid?

The IUPAC name of [1-[2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethylcarbamoyloxy]-2-methylpropyl] 2-amino-2-phenylacetate;2,2,2-trifluoroacetic acid (CID 146469578) is [1-[2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethylcarbamoyloxy]-2-methylpropyl] 2-amino-2-phenylacetate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [1-[2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethylcarbamoyloxy]-2-methylpropyl] 2-amino-2-phenylacetate;2,2,2-trifluoroacetic acid?

The canonical SMILES for [1-[2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethylcarbamoyloxy]-2-methylpropyl] 2-amino-2-phenylacetate;2,2,2-trifluoroacetic acid is COCCCC/C(=N\OCCNC(=O)OC(OC(=O)C(N)c1ccccc1)C(C)C)c1ccc(C(F)(F)F)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of [1-[2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethylcarbamoyloxy]-2-methylpropyl] 2-amino-2-phenylacetate;2,2,2-trifluoroacetic acid?

The InChIKey is HOJUZRDUDBJNQI-ABYLTVOZSA-N. The full InChI is InChI=1S/C28H36F3N3O6.C2HF3O2/c1-19(2)26(39-25(35)24(32)21-9-5-4-6-10-21)40-27(36)33-16-18-38-34-23(11-7-8-17-37-3)20-12-14-22(15-13-20)28(29,30)31;3-2(4,5)1(6)7/h4-6,9-10,12-15,19,24,26H,7-8,11,16-18,32H2,1-3H3,(H,33,36);(H,6,7)/b34-23+;.

What are the key properties of [1-[2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethylcarbamoyloxy]-2-methylpropyl] 2-amino-2-phenylacetate;2,2,2-trifluoroacetic acid?

[1-[2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethylcarbamoyloxy]-2-methylpropyl] 2-amino-2-phenylacetate;2,2,2-trifluoroacetic acid has a molecular weight of 681.63 g/mol, XLogP of 5.83, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethylcarbamoyloxy]-2-methylpropyl] 2-amino-2-phenylacetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146469578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).