lithium;ethyl 5-bromo-1,2-oxazole-3-carboxylate;ethyl 5-pyridin-4-yl-1,2-oxazole-3-carboxylate;4-phenylpiperidine;(4-phenylpiperidin-1-yl)-(5-pyridin-4-yl-1,2-oxazol-3-yl)methanone;pyridin-4-ylboronic acid;5-pyridin-4-yl-1,2-oxazole-3-carboxylic acid;2,2,2-trifluoroacetic acid;hydroxide;hydrate

C64H66BBrF3LiN10O17 — CID 162028318

About lithium;ethyl 5-bromo-1,2-oxazole-3-carboxylate;ethyl 5-pyridin-4-yl-1,2-oxazole-3-carboxylate;4-phenylpiperidine;(4-phenylpiperidin-1-yl)-(5-pyridin-4-yl-1,2-oxazol-3-yl)methanone;pyridin-4-ylboronic acid;5-pyridin-4-yl-1,2-oxazole-3-carboxylic acid;2,2,2-trifluoroacetic acid;hydroxide;hydrate

lithium;ethyl 5-bromo-1,2-oxazole-3-carboxylate;ethyl 5-pyridin-4-yl-1,2-oxazole-3-carboxylate;4-phenylpiperidine;(4-phenylpiperidin-1-yl)-(5-pyridin-4-yl-1,2-oxazol-3-yl)methanone;pyridin-4-ylboronic acid;5-pyridin-4-yl-1,2-oxazole-3-carboxylic acid;2,2,2-trifluoroacetic acid;hydroxide;hydrate (PubChem CID 162028318) has the molecular formula C64H66BBrF3LiN10O17 and a molecular weight of 1401.94 g/mol. Its IUPAC name is lithium;ethyl 5-bromo-1,2-oxazole-3-carboxylate;ethyl 5-pyridin-4-yl-1,2-oxazole-3-carboxylate;4-phenylpiperidine;(4-phenylpiperidin-1-yl)-(5-pyridin-4-yl-1,2-oxazol-3-yl)methanone;pyridin-4-ylboronic acid;5-pyridin-4-yl-1,2-oxazole-3-carboxylic acid;2,2,2-trifluoroacetic acid;hydroxide;hydrate.

Molecular Properties

• Compound Name: lithium;ethyl 5-bromo-1,2-oxazole-3-carboxylate;ethyl 5-pyridin-4-yl-1,2-oxazole-3-carboxylate;4-phenylpiperidine;(4-phenylpiperidin-1-yl)-(5-pyridin-4-yl-1,2-oxazol-3-yl)methanone;pyridin-4-ylboronic acid;5-pyridin-4-yl-1,2-oxazole-3-carboxylic acid;2,2,2-trifluoroacetic acid;hydroxide;hydrate
• PubChem CID: 162028318
• Molecular Formula: C64H66BBrF3LiN10O17
• Molecular Weight: 1401.94 g/mol
• Exact Mass: 1400.40
• IUPAC Name: lithium;ethyl 5-bromo-1,2-oxazole-3-carboxylate;ethyl 5-pyridin-4-yl-1,2-oxazole-3-carboxylate;4-phenylpiperidine;(4-phenylpiperidin-1-yl)-(5-pyridin-4-yl-1,2-oxazol-3-yl)methanone;pyridin-4-ylboronic acid;5-pyridin-4-yl-1,2-oxazole-3-carboxylic acid;2,2,2-trifluoroacetic acid;hydroxide;hydrate
• SMILES: CCOC(=O)c1cc(-c2ccncc2)on1.CCOC(=O)c1cc(Br)on1.O.O=C(O)C(F)(F)F.O=C(O)c1cc(-c2ccncc2)on1.O=C(c1cc(-c2ccncc2)on1)N1CCC(c2ccccc2)CC1.OB(O)c1ccncc1.[Li+].[OH-].c1ccc(C2CCNCC2)cc1
• InChI: InChI=1S/C20H19N3O2.C11H10N2O3.C11H15N.C9H6N2O3.C6H6BrNO3.C5H6BNO2.C2HF3O2.Li.2H2O/c24-20(18-14-19(25-22-18)17-6-10-21-11-7-17)23-12-8-16(9-13-23)15-4-2-1-3-5-15;1-2-15-11(14)9-7-10(16-13-9)8-3-5-12-6-4-8;1-2-4-10(5-3-1)11-6-8-12-9-7-11;12-9(13)7-5-8(14-11-7)6-1-3-10-4-2-6;1-2-10-6(9)4-3-5(7)11-8-4;8-6(9)5-1-3-7-4-2-5;3-2(4,5)1(6)7;;;/h1-7,10-11,14,16H,8-9,12-13H2;3-7H,2H2,1H3;1-5,11-12H,6-9H2;1-5H,(H,12,13);3H,2H2,1H3;1-4,8-9H;(H,6,7);;2*1H2/q;;;;;;;+1;;/p-1
• InChIKey: QWEFRNQWIKHZCJ-UHFFFAOYSA-M
• XLogP: 6.27
• TPSA: 417.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 12
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1401.94
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;ethyl 5-bromo-1,2-oxazole-3-carboxylate;ethyl 5-pyridin-4-yl-1,2-oxazole-3-carboxylate;4-phenylpiperidine;(4-phenylpiperidin-1-yl)-(5-pyridin-4-yl-1,2-oxazol-3-yl)methanone;pyridin-4-ylboronic acid;5-pyridin-4-yl-1,2-oxazole-3-carboxylic acid;2,2,2-trifluoroacetic acid;hydroxide;hydrate?

The IUPAC name of lithium;ethyl 5-bromo-1,2-oxazole-3-carboxylate;ethyl 5-pyridin-4-yl-1,2-oxazole-3-carboxylate;4-phenylpiperidine;(4-phenylpiperidin-1-yl)-(5-pyridin-4-yl-1,2-oxazol-3-yl)methanone;pyridin-4-ylboronic acid;5-pyridin-4-yl-1,2-oxazole-3-carboxylic acid;2,2,2-trifluoroacetic acid;hydroxide;hydrate (CID 162028318) is lithium;ethyl 5-bromo-1,2-oxazole-3-carboxylate;ethyl 5-pyridin-4-yl-1,2-oxazole-3-carboxylate;4-phenylpiperidine;(4-phenylpiperidin-1-yl)-(5-pyridin-4-yl-1,2-oxazol-3-yl)methanone;pyridin-4-ylboronic acid;5-pyridin-4-yl-1,2-oxazole-3-carboxylic acid;2,2,2-trifluoroacetic acid;hydroxide;hydrate.

What is the SMILES notation for lithium;ethyl 5-bromo-1,2-oxazole-3-carboxylate;ethyl 5-pyridin-4-yl-1,2-oxazole-3-carboxylate;4-phenylpiperidine;(4-phenylpiperidin-1-yl)-(5-pyridin-4-yl-1,2-oxazol-3-yl)methanone;pyridin-4-ylboronic acid;5-pyridin-4-yl-1,2-oxazole-3-carboxylic acid;2,2,2-trifluoroacetic acid;hydroxide;hydrate?

The canonical SMILES for lithium;ethyl 5-bromo-1,2-oxazole-3-carboxylate;ethyl 5-pyridin-4-yl-1,2-oxazole-3-carboxylate;4-phenylpiperidine;(4-phenylpiperidin-1-yl)-(5-pyridin-4-yl-1,2-oxazol-3-yl)methanone;pyridin-4-ylboronic acid;5-pyridin-4-yl-1,2-oxazole-3-carboxylic acid;2,2,2-trifluoroacetic acid;hydroxide;hydrate is CCOC(=O)c1cc(-c2ccncc2)on1.CCOC(=O)c1cc(Br)on1.O.O=C(O)C(F)(F)F.O=C(O)c1cc(-c2ccncc2)on1.O=C(c1cc(-c2ccncc2)on1)N1CCC(c2ccccc2)CC1.OB(O)c1ccncc1.[Li+].[OH-].c1ccc(C2CCNCC2)cc1.

What is the InChIKey of lithium;ethyl 5-bromo-1,2-oxazole-3-carboxylate;ethyl 5-pyridin-4-yl-1,2-oxazole-3-carboxylate;4-phenylpiperidine;(4-phenylpiperidin-1-yl)-(5-pyridin-4-yl-1,2-oxazol-3-yl)methanone;pyridin-4-ylboronic acid;5-pyridin-4-yl-1,2-oxazole-3-carboxylic acid;2,2,2-trifluoroacetic acid;hydroxide;hydrate?

The InChIKey is QWEFRNQWIKHZCJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H19N3O2.C11H10N2O3.C11H15N.C9H6N2O3.C6H6BrNO3.C5H6BNO2.C2HF3O2.Li.2H2O/c24-20(18-14-19(25-22-18)17-6-10-21-11-7-17)23-12-8-16(9-13-23)15-4-2-1-3-5-15;1-2-15-11(14)9-7-10(16-13-9)8-3-5-12-6-4-8;1-2-4-10(5-3-1)11-6-8-12-9-7-11;12-9(13)7-5-8(14-11-7)6-1-3-10-4-2-6;1-2-10-6(9)4-3-5(7)11-8-4;8-6(9)5-1-3-7-4-2-5;3-2(4,5)1(6)7;;;/h1-7,10-11,14,16H,8-9,12-13H2;3-7H,2H2,1H3;1-5,11-12H,6-9H2;1-5H,(H,12,13);3H,2H2,1H3;1-4,8-9H;(H,6,7);;2*1H2/q;;;;;;;+1;;/p-1.

What are the key properties of lithium;ethyl 5-bromo-1,2-oxazole-3-carboxylate;ethyl 5-pyridin-4-yl-1,2-oxazole-3-carboxylate;4-phenylpiperidine;(4-phenylpiperidin-1-yl)-(5-pyridin-4-yl-1,2-oxazol-3-yl)methanone;pyridin-4-ylboronic acid;5-pyridin-4-yl-1,2-oxazole-3-carboxylic acid;2,2,2-trifluoroacetic acid;hydroxide;hydrate?

lithium;ethyl 5-bromo-1,2-oxazole-3-carboxylate;ethyl 5-pyridin-4-yl-1,2-oxazole-3-carboxylate;4-phenylpiperidine;(4-phenylpiperidin-1-yl)-(5-pyridin-4-yl-1,2-oxazol-3-yl)methanone;pyridin-4-ylboronic acid;5-pyridin-4-yl-1,2-oxazole-3-carboxylic acid;2,2,2-trifluoroacetic acid;hydroxide;hydrate has a molecular weight of 1401.94 g/mol, XLogP of 6.27, 12 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;ethyl 5-bromo-1,2-oxazole-3-carboxylate;ethyl 5-pyridin-4-yl-1,2-oxazole-3-carboxylate;4-phenylpiperidine;(4-phenylpiperidin-1-yl)-(5-pyridin-4-yl-1,2-oxazol-3-yl)methanone;pyridin-4-ylboronic acid;5-pyridin-4-yl-1,2-oxazole-3-carboxylic acid;2,2,2-trifluoroacetic acid;hydroxide;hydrate is sourced from PubChem (CID 162028318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).