1-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-3-methylazetidin-3-ol

C28H23F4N5O2 — CID 166556186

About 1-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-3-methylazetidin-3-ol

1-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-3-methylazetidin-3-ol (PubChem CID 166556186) has the molecular formula C28H23F4N5O2 and a molecular weight of 537.52 g/mol. Its IUPAC name is 1-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-3-methylazetidin-3-ol.

Molecular Properties

• Compound Name: 1-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-3-methylazetidin-3-ol
• PubChem CID: 166556186
• Molecular Formula: C28H23F4N5O2
• Molecular Weight: 537.52 g/mol
• Exact Mass: 537.18
• IUPAC Name: 1-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-3-methylazetidin-3-ol
• SMILES: Cn1cnnc1-c1cc(F)ccc1-c1cccc(-c2nc3cc(CN4CC(C)(O)C4)cc(C(F)(F)F)c3o2)c1
• InChI: InChI=1S/C28H23F4N5O2/c1-27(38)13-37(14-27)12-16-8-22(28(30,31)32)24-23(9-16)34-26(39-24)18-5-3-4-17(10-18)20-7-6-19(29)11-21(20)25-35-33-15-36(25)2/h3-11,15,38H,12-14H2,1-2H3
• InChIKey: HGYMUVGHTKXZBL-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 80.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.52
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-3-methylazetidin-3-ol (CID 166556186) is 1-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-3-methylazetidin-3-ol.

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

The canonical SMILES for 1-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-3-methylazetidin-3-ol is Cn1cnnc1-c1cc(F)ccc1-c1cccc(-c2nc3cc(CN4CC(C)(O)C4)cc(C(F)(F)F)c3o2)c1.

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

The InChIKey is HGYMUVGHTKXZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F4N5O2/c1-27(38)13-37(14-27)12-16-8-22(28(30,31)32)24-23(9-16)34-26(39-24)18-5-3-4-17(10-18)20-7-6-19(29)11-21(20)25-35-33-15-36(25)2/h3-11,15,38H,12-14H2,1-2H3.

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

1-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-3-methylazetidin-3-ol has a molecular weight of 537.52 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methyl]-3-methylazetidin-3-ol is sourced from PubChem (CID 166556186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).