2-[4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-(trifluoromethyl)-1,3-benzoxazole-5-carbaldehyde

C23H13F4N5O2 — CID 166556168

About 2-[4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-(trifluoromethyl)-1,3-benzoxazole-5-carbaldehyde

2-[4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-(trifluoromethyl)-1,3-benzoxazole-5-carbaldehyde (PubChem CID 166556168) has the molecular formula C23H13F4N5O2 and a molecular weight of 467.38 g/mol. Its IUPAC name is 2-[4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-(trifluoromethyl)-1,3-benzoxazole-5-carbaldehyde.

Molecular Properties

• Compound Name: 2-[4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-(trifluoromethyl)-1,3-benzoxazole-5-carbaldehyde
• PubChem CID: 166556168
• Molecular Formula: C23H13F4N5O2
• Molecular Weight: 467.38 g/mol
• Exact Mass: 467.10
• IUPAC Name: 2-[4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-(trifluoromethyl)-1,3-benzoxazole-5-carbaldehyde
• SMILES: Cn1cnnc1-c1cc(F)ccc1-c1ccnc(-c2nc3cc(C=O)cc(C(F)(F)F)c3o2)c1
• InChI: InChI=1S/C23H13F4N5O2/c1-32-11-29-31-21(32)16-9-14(24)2-3-15(16)13-4-5-28-19(8-13)22-30-18-7-12(10-33)6-17(20(18)34-22)23(25,26)27/h2-11H,1H3
• InChIKey: BGVFDPHGIYKCTC-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 86.70 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.38
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-(trifluoromethyl)-1,3-benzoxazole-5-carbaldehyde?

The IUPAC name of 2-[4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-(trifluoromethyl)-1,3-benzoxazole-5-carbaldehyde (CID 166556168) is 2-[4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-(trifluoromethyl)-1,3-benzoxazole-5-carbaldehyde.

What is the SMILES notation for 2-[4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-(trifluoromethyl)-1,3-benzoxazole-5-carbaldehyde?

The canonical SMILES for 2-[4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-(trifluoromethyl)-1,3-benzoxazole-5-carbaldehyde is Cn1cnnc1-c1cc(F)ccc1-c1ccnc(-c2nc3cc(C=O)cc(C(F)(F)F)c3o2)c1.

What is the InChIKey of 2-[4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-(trifluoromethyl)-1,3-benzoxazole-5-carbaldehyde?

The InChIKey is BGVFDPHGIYKCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13F4N5O2/c1-32-11-29-31-21(32)16-9-14(24)2-3-15(16)13-4-5-28-19(8-13)22-30-18-7-12(10-33)6-17(20(18)34-22)23(25,26)27/h2-11H,1H3.

What are the key properties of 2-[4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-(trifluoromethyl)-1,3-benzoxazole-5-carbaldehyde?

2-[4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-(trifluoromethyl)-1,3-benzoxazole-5-carbaldehyde has a molecular weight of 467.38 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-(trifluoromethyl)-1,3-benzoxazole-5-carbaldehyde is sourced from PubChem (CID 166556168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).