2-azido-1-[4-(trifluoromethyl)phenyl]ethanone;N'-hydroxy-5-[[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]pyridine-2-carboximidamide;5-[[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]pyridine-2-carbonitrile

C41H27F9N12O4 — CID 167631503

About 2-azido-1-[4-(trifluoromethyl)phenyl]ethanone;N'-hydroxy-5-[[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]pyridine-2-carboximidamide;5-[[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]pyridine-2-carbonitrile

2-azido-1-[4-(trifluoromethyl)phenyl]ethanone;N'-hydroxy-5-[[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]pyridine-2-carboximidamide;5-[[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]pyridine-2-carbonitrile (PubChem CID 167631503) has the molecular formula C41H27F9N12O4 and a molecular weight of 922.73 g/mol. Its IUPAC name is 2-azido-1-[4-(trifluoromethyl)phenyl]ethanone;N'-hydroxy-5-[[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]pyridine-2-carboximidamide;5-[[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 2-azido-1-[4-(trifluoromethyl)phenyl]ethanone;N'-hydroxy-5-[[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]pyridine-2-carboximidamide;5-[[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]pyridine-2-carbonitrile
• PubChem CID: 167631503
• Molecular Formula: C41H27F9N12O4
• Molecular Weight: 922.73 g/mol
• Exact Mass: 922.21
• IUPAC Name: 2-azido-1-[4-(trifluoromethyl)phenyl]ethanone;N'-hydroxy-5-[[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]pyridine-2-carboximidamide;5-[[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]pyridine-2-carbonitrile
• SMILES: N#Cc1ccc(Nc2ncc(-c3ccc(C(F)(F)F)cc3)o2)cn1.NC(=NO)c1ccc(Nc2ncc(-c3ccc(C(F)(F)F)cc3)o2)cn1.[N-]=[N+]=NCC(=O)c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C16H12F3N5O2.C16H9F3N4O.C9H6F3N3O/c17-16(18,19)10-3-1-9(2-4-10)13-8-22-15(26-13)23-11-5-6-12(21-7-11)14(20)24-25;17-16(18,19)11-3-1-10(2-4-11)14-9-22-15(24-14)23-13-6-5-12(7-20)21-8-13;10-9(11,12)7-3-1-6(2-4-7)8(16)5-14-15-13/h1-8,25H,(H2,20,24)(H,22,23);1-6,8-9H,(H,22,23);1-4H,5H2
• InChIKey: NWGUQYHLMISOTI-UHFFFAOYSA-N
• XLogP: 11.16
• TPSA: 250.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	922.73
LogP ≤ 5	11.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-azido-1-[4-(trifluoromethyl)phenyl]ethanone;N'-hydroxy-5-[[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]pyridine-2-carboximidamide;5-[[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]pyridine-2-carbonitrile?

The IUPAC name of 2-azido-1-[4-(trifluoromethyl)phenyl]ethanone;N'-hydroxy-5-[[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]pyridine-2-carboximidamide;5-[[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]pyridine-2-carbonitrile (CID 167631503) is 2-azido-1-[4-(trifluoromethyl)phenyl]ethanone;N'-hydroxy-5-[[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]pyridine-2-carboximidamide;5-[[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]pyridine-2-carbonitrile.

What is the SMILES notation for 2-azido-1-[4-(trifluoromethyl)phenyl]ethanone;N'-hydroxy-5-[[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]pyridine-2-carboximidamide;5-[[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]pyridine-2-carbonitrile?

The canonical SMILES for 2-azido-1-[4-(trifluoromethyl)phenyl]ethanone;N'-hydroxy-5-[[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]pyridine-2-carboximidamide;5-[[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]pyridine-2-carbonitrile is N#Cc1ccc(Nc2ncc(-c3ccc(C(F)(F)F)cc3)o2)cn1.NC(=NO)c1ccc(Nc2ncc(-c3ccc(C(F)(F)F)cc3)o2)cn1.[N-]=[N+]=NCC(=O)c1ccc(C(F)(F)F)cc1.

What is the InChIKey of 2-azido-1-[4-(trifluoromethyl)phenyl]ethanone;N'-hydroxy-5-[[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]pyridine-2-carboximidamide;5-[[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]pyridine-2-carbonitrile?

The InChIKey is NWGUQYHLMISOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N5O2.C16H9F3N4O.C9H6F3N3O/c17-16(18,19)10-3-1-9(2-4-10)13-8-22-15(26-13)23-11-5-6-12(21-7-11)14(20)24-25;17-16(18,19)11-3-1-10(2-4-11)14-9-22-15(24-14)23-13-6-5-12(7-20)21-8-13;10-9(11,12)7-3-1-6(2-4-7)8(16)5-14-15-13/h1-8,25H,(H2,20,24)(H,22,23);1-6,8-9H,(H,22,23);1-4H,5H2.

What are the key properties of 2-azido-1-[4-(trifluoromethyl)phenyl]ethanone;N'-hydroxy-5-[[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]pyridine-2-carboximidamide;5-[[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]pyridine-2-carbonitrile?

2-azido-1-[4-(trifluoromethyl)phenyl]ethanone;N'-hydroxy-5-[[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]pyridine-2-carboximidamide;5-[[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]pyridine-2-carbonitrile has a molecular weight of 922.73 g/mol, XLogP of 11.16, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-azido-1-[4-(trifluoromethyl)phenyl]ethanone;N'-hydroxy-5-[[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]pyridine-2-carboximidamide;5-[[5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]amino]pyridine-2-carbonitrile is sourced from PubChem (CID 167631503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).