2-oxo-2-[3-(trifluoromethoxy)phenyl]acetaldehyde;N-(1,3-thiazol-2-yl)-3-[3-(trifluoromethoxy)phenyl]quinoxaline-5-carboxamide;1-[3-(trifluoromethoxy)phenyl]ethanone;3-[3-(trifluoromethoxy)phenyl]quinoxaline-5-carboxylic acid

C53H32F12N6O10S — CID 158820417

About 2-oxo-2-[3-(trifluoromethoxy)phenyl]acetaldehyde;N-(1,3-thiazol-2-yl)-3-[3-(trifluoromethoxy)phenyl]quinoxaline-5-carboxamide;1-[3-(trifluoromethoxy)phenyl]ethanone;3-[3-(trifluoromethoxy)phenyl]quinoxaline-5-carboxylic acid

2-oxo-2-[3-(trifluoromethoxy)phenyl]acetaldehyde;N-(1,3-thiazol-2-yl)-3-[3-(trifluoromethoxy)phenyl]quinoxaline-5-carboxamide;1-[3-(trifluoromethoxy)phenyl]ethanone;3-[3-(trifluoromethoxy)phenyl]quinoxaline-5-carboxylic acid (PubChem CID 158820417) has the molecular formula C53H32F12N6O10S and a molecular weight of 1172.91 g/mol. Its IUPAC name is 2-oxo-2-[3-(trifluoromethoxy)phenyl]acetaldehyde;N-(1,3-thiazol-2-yl)-3-[3-(trifluoromethoxy)phenyl]quinoxaline-5-carboxamide;1-[3-(trifluoromethoxy)phenyl]ethanone;3-[3-(trifluoromethoxy)phenyl]quinoxaline-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-oxo-2-[3-(trifluoromethoxy)phenyl]acetaldehyde;N-(1,3-thiazol-2-yl)-3-[3-(trifluoromethoxy)phenyl]quinoxaline-5-carboxamide;1-[3-(trifluoromethoxy)phenyl]ethanone;3-[3-(trifluoromethoxy)phenyl]quinoxaline-5-carboxylic acid
• PubChem CID: 158820417
• Molecular Formula: C53H32F12N6O10S
• Molecular Weight: 1172.91 g/mol
• Exact Mass: 1172.17
• IUPAC Name: 2-oxo-2-[3-(trifluoromethoxy)phenyl]acetaldehyde;N-(1,3-thiazol-2-yl)-3-[3-(trifluoromethoxy)phenyl]quinoxaline-5-carboxamide;1-[3-(trifluoromethoxy)phenyl]ethanone;3-[3-(trifluoromethoxy)phenyl]quinoxaline-5-carboxylic acid
• SMILES: CC(=O)c1cccc(OC(F)(F)F)c1.O=C(Nc1nccs1)c1cccc2ncc(-c3cccc(OC(F)(F)F)c3)nc12.O=C(O)c1cccc2ncc(-c3cccc(OC(F)(F)F)c3)nc12.O=CC(=O)c1cccc(OC(F)(F)F)c1
• InChI: InChI=1S/C19H11F3N4O2S.C16H9F3N2O3.C9H5F3O3.C9H7F3O2/c20-19(21,22)28-12-4-1-3-11(9-12)15-10-24-14-6-2-5-13(16(14)25-15)17(27)26-18-23-7-8-29-18;17-16(18,19)24-10-4-1-3-9(7-10)13-8-20-12-6-2-5-11(15(22)23)14(12)21-13;10-9(11,12)15-7-3-1-2-6(4-7)8(14)5-13;1-6(13)7-3-2-4-8(5-7)14-9(10,11)12/h1-10H,(H,23,26,27);1-8H,(H,22,23);1-5H;2-5H,1H3
• InChIKey: IVUJRCOWFJNEOF-UHFFFAOYSA-N
• XLogP: 13.55
• TPSA: 218.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1172.91
LogP ≤ 5	13.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-[3-(trifluoromethoxy)phenyl]acetaldehyde;N-(1,3-thiazol-2-yl)-3-[3-(trifluoromethoxy)phenyl]quinoxaline-5-carboxamide;1-[3-(trifluoromethoxy)phenyl]ethanone;3-[3-(trifluoromethoxy)phenyl]quinoxaline-5-carboxylic acid?

The IUPAC name of 2-oxo-2-[3-(trifluoromethoxy)phenyl]acetaldehyde;N-(1,3-thiazol-2-yl)-3-[3-(trifluoromethoxy)phenyl]quinoxaline-5-carboxamide;1-[3-(trifluoromethoxy)phenyl]ethanone;3-[3-(trifluoromethoxy)phenyl]quinoxaline-5-carboxylic acid (CID 158820417) is 2-oxo-2-[3-(trifluoromethoxy)phenyl]acetaldehyde;N-(1,3-thiazol-2-yl)-3-[3-(trifluoromethoxy)phenyl]quinoxaline-5-carboxamide;1-[3-(trifluoromethoxy)phenyl]ethanone;3-[3-(trifluoromethoxy)phenyl]quinoxaline-5-carboxylic acid.

What is the SMILES notation for 2-oxo-2-[3-(trifluoromethoxy)phenyl]acetaldehyde;N-(1,3-thiazol-2-yl)-3-[3-(trifluoromethoxy)phenyl]quinoxaline-5-carboxamide;1-[3-(trifluoromethoxy)phenyl]ethanone;3-[3-(trifluoromethoxy)phenyl]quinoxaline-5-carboxylic acid?

The canonical SMILES for 2-oxo-2-[3-(trifluoromethoxy)phenyl]acetaldehyde;N-(1,3-thiazol-2-yl)-3-[3-(trifluoromethoxy)phenyl]quinoxaline-5-carboxamide;1-[3-(trifluoromethoxy)phenyl]ethanone;3-[3-(trifluoromethoxy)phenyl]quinoxaline-5-carboxylic acid is CC(=O)c1cccc(OC(F)(F)F)c1.O=C(Nc1nccs1)c1cccc2ncc(-c3cccc(OC(F)(F)F)c3)nc12.O=C(O)c1cccc2ncc(-c3cccc(OC(F)(F)F)c3)nc12.O=CC(=O)c1cccc(OC(F)(F)F)c1.

What is the InChIKey of 2-oxo-2-[3-(trifluoromethoxy)phenyl]acetaldehyde;N-(1,3-thiazol-2-yl)-3-[3-(trifluoromethoxy)phenyl]quinoxaline-5-carboxamide;1-[3-(trifluoromethoxy)phenyl]ethanone;3-[3-(trifluoromethoxy)phenyl]quinoxaline-5-carboxylic acid?

The InChIKey is IVUJRCOWFJNEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F3N4O2S.C16H9F3N2O3.C9H5F3O3.C9H7F3O2/c20-19(21,22)28-12-4-1-3-11(9-12)15-10-24-14-6-2-5-13(16(14)25-15)17(27)26-18-23-7-8-29-18;17-16(18,19)24-10-4-1-3-9(7-10)13-8-20-12-6-2-5-11(15(22)23)14(12)21-13;10-9(11,12)15-7-3-1-2-6(4-7)8(14)5-13;1-6(13)7-3-2-4-8(5-7)14-9(10,11)12/h1-10H,(H,23,26,27);1-8H,(H,22,23);1-5H;2-5H,1H3.

What are the key properties of 2-oxo-2-[3-(trifluoromethoxy)phenyl]acetaldehyde;N-(1,3-thiazol-2-yl)-3-[3-(trifluoromethoxy)phenyl]quinoxaline-5-carboxamide;1-[3-(trifluoromethoxy)phenyl]ethanone;3-[3-(trifluoromethoxy)phenyl]quinoxaline-5-carboxylic acid?

2-oxo-2-[3-(trifluoromethoxy)phenyl]acetaldehyde;N-(1,3-thiazol-2-yl)-3-[3-(trifluoromethoxy)phenyl]quinoxaline-5-carboxamide;1-[3-(trifluoromethoxy)phenyl]ethanone;3-[3-(trifluoromethoxy)phenyl]quinoxaline-5-carboxylic acid has a molecular weight of 1172.91 g/mol, XLogP of 13.55, 12 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-oxo-2-[3-(trifluoromethoxy)phenyl]acetaldehyde;N-(1,3-thiazol-2-yl)-3-[3-(trifluoromethoxy)phenyl]quinoxaline-5-carboxamide;1-[3-(trifluoromethoxy)phenyl]ethanone;3-[3-(trifluoromethoxy)phenyl]quinoxaline-5-carboxylic acid is sourced from PubChem (CID 158820417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).