1,3-oxazole-5-carboxylic acid;2-[5-(1,3-oxazol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[4-(trifluoromethyl)phenyl]aniline;2-[4-(trifluoromethyl)anilino]benzohydrazide;N'-[2-[4-(trifluoromethyl)anilino]benzoyl]-1,3-oxazole-5-carbohydrazide

C54H39F9N12O9 — CID 157083895

About 1,3-oxazole-5-carboxylic acid;2-[5-(1,3-oxazol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[4-(trifluoromethyl)phenyl]aniline;2-[4-(trifluoromethyl)anilino]benzohydrazide;N'-[2-[4-(trifluoromethyl)anilino]benzoyl]-1,3-oxazole-5-carbohydrazide

1,3-oxazole-5-carboxylic acid;2-[5-(1,3-oxazol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[4-(trifluoromethyl)phenyl]aniline;2-[4-(trifluoromethyl)anilino]benzohydrazide;N'-[2-[4-(trifluoromethyl)anilino]benzoyl]-1,3-oxazole-5-carbohydrazide (PubChem CID 157083895) has the molecular formula C54H39F9N12O9 and a molecular weight of 1170.96 g/mol. Its IUPAC name is 1,3-oxazole-5-carboxylic acid;2-[5-(1,3-oxazol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[4-(trifluoromethyl)phenyl]aniline;2-[4-(trifluoromethyl)anilino]benzohydrazide;N'-[2-[4-(trifluoromethyl)anilino]benzoyl]-1,3-oxazole-5-carbohydrazide.

Molecular Properties

• Compound Name: 1,3-oxazole-5-carboxylic acid;2-[5-(1,3-oxazol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[4-(trifluoromethyl)phenyl]aniline;2-[4-(trifluoromethyl)anilino]benzohydrazide;N'-[2-[4-(trifluoromethyl)anilino]benzoyl]-1,3-oxazole-5-carbohydrazide
• PubChem CID: 157083895
• Molecular Formula: C54H39F9N12O9
• Molecular Weight: 1170.96 g/mol
• Exact Mass: 1170.28
• IUPAC Name: 1,3-oxazole-5-carboxylic acid;2-[5-(1,3-oxazol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[4-(trifluoromethyl)phenyl]aniline;2-[4-(trifluoromethyl)anilino]benzohydrazide;N'-[2-[4-(trifluoromethyl)anilino]benzoyl]-1,3-oxazole-5-carbohydrazide
• SMILES: FC(F)(F)c1ccc(Nc2ccccc2-c2nnc(-c3cnco3)o2)cc1.NNC(=O)c1ccccc1Nc1ccc(C(F)(F)F)cc1.O=C(NNC(=O)c1ccccc1Nc1ccc(C(F)(F)F)cc1)c1cnco1.O=C(O)c1cnco1
• InChI: InChI=1S/C18H13F3N4O3.C18H11F3N4O2.C14H12F3N3O.C4H3NO3/c19-18(20,21)11-5-7-12(8-6-11)23-14-4-2-1-3-13(14)16(26)24-25-17(27)15-9-22-10-28-15;19-18(20,21)11-5-7-12(8-6-11)23-14-4-2-1-3-13(14)16-24-25-17(27-16)15-9-22-10-26-15;15-14(16,17)9-5-7-10(8-6-9)19-12-4-2-1-3-11(12)13(21)20-18;6-4(7)3-1-5-2-8-3/h1-10,23H,(H,24,26)(H,25,27);1-10,23H;1-8,19H,18H2,(H,20,21);1-2H,(H,6,7)
• InChIKey: ADWFBMMBUWPYJS-UHFFFAOYSA-N
• XLogP: 12.09
• TPSA: 303.72 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1170.96
LogP ≤ 5	12.09
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3-oxazole-5-carboxylic acid;2-[5-(1,3-oxazol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[4-(trifluoromethyl)phenyl]aniline;2-[4-(trifluoromethyl)anilino]benzohydrazide;N'-[2-[4-(trifluoromethyl)anilino]benzoyl]-1,3-oxazole-5-carbohydrazide?

The IUPAC name of 1,3-oxazole-5-carboxylic acid;2-[5-(1,3-oxazol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[4-(trifluoromethyl)phenyl]aniline;2-[4-(trifluoromethyl)anilino]benzohydrazide;N'-[2-[4-(trifluoromethyl)anilino]benzoyl]-1,3-oxazole-5-carbohydrazide (CID 157083895) is 1,3-oxazole-5-carboxylic acid;2-[5-(1,3-oxazol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[4-(trifluoromethyl)phenyl]aniline;2-[4-(trifluoromethyl)anilino]benzohydrazide;N'-[2-[4-(trifluoromethyl)anilino]benzoyl]-1,3-oxazole-5-carbohydrazide.

What is the SMILES notation for 1,3-oxazole-5-carboxylic acid;2-[5-(1,3-oxazol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[4-(trifluoromethyl)phenyl]aniline;2-[4-(trifluoromethyl)anilino]benzohydrazide;N'-[2-[4-(trifluoromethyl)anilino]benzoyl]-1,3-oxazole-5-carbohydrazide?

The canonical SMILES for 1,3-oxazole-5-carboxylic acid;2-[5-(1,3-oxazol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[4-(trifluoromethyl)phenyl]aniline;2-[4-(trifluoromethyl)anilino]benzohydrazide;N'-[2-[4-(trifluoromethyl)anilino]benzoyl]-1,3-oxazole-5-carbohydrazide is FC(F)(F)c1ccc(Nc2ccccc2-c2nnc(-c3cnco3)o2)cc1.NNC(=O)c1ccccc1Nc1ccc(C(F)(F)F)cc1.O=C(NNC(=O)c1ccccc1Nc1ccc(C(F)(F)F)cc1)c1cnco1.O=C(O)c1cnco1.

What is the InChIKey of 1,3-oxazole-5-carboxylic acid;2-[5-(1,3-oxazol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[4-(trifluoromethyl)phenyl]aniline;2-[4-(trifluoromethyl)anilino]benzohydrazide;N'-[2-[4-(trifluoromethyl)anilino]benzoyl]-1,3-oxazole-5-carbohydrazide?

The InChIKey is ADWFBMMBUWPYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O3.C18H11F3N4O2.C14H12F3N3O.C4H3NO3/c19-18(20,21)11-5-7-12(8-6-11)23-14-4-2-1-3-13(14)16(26)24-25-17(27)15-9-22-10-28-15;19-18(20,21)11-5-7-12(8-6-11)23-14-4-2-1-3-13(14)16-24-25-17(27-16)15-9-22-10-26-15;15-14(16,17)9-5-7-10(8-6-9)19-12-4-2-1-3-11(12)13(21)20-18;6-4(7)3-1-5-2-8-3/h1-10,23H,(H,24,26)(H,25,27);1-10,23H;1-8,19H,18H2,(H,20,21);1-2H,(H,6,7).

What are the key properties of 1,3-oxazole-5-carboxylic acid;2-[5-(1,3-oxazol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[4-(trifluoromethyl)phenyl]aniline;2-[4-(trifluoromethyl)anilino]benzohydrazide;N'-[2-[4-(trifluoromethyl)anilino]benzoyl]-1,3-oxazole-5-carbohydrazide?

1,3-oxazole-5-carboxylic acid;2-[5-(1,3-oxazol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[4-(trifluoromethyl)phenyl]aniline;2-[4-(trifluoromethyl)anilino]benzohydrazide;N'-[2-[4-(trifluoromethyl)anilino]benzoyl]-1,3-oxazole-5-carbohydrazide has a molecular weight of 1170.96 g/mol, XLogP of 12.09, 12 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-oxazole-5-carboxylic acid;2-[5-(1,3-oxazol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[4-(trifluoromethyl)phenyl]aniline;2-[4-(trifluoromethyl)anilino]benzohydrazide;N'-[2-[4-(trifluoromethyl)anilino]benzoyl]-1,3-oxazole-5-carbohydrazide is sourced from PubChem (CID 157083895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).