2-(azetidin-1-yl)-2-[2-[3-(4-fluorophenyl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]ethanol

C28H23F4N5O2 — CID 175544360

About 2-(azetidin-1-yl)-2-[2-[3-(4-fluorophenyl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]ethanol

2-(azetidin-1-yl)-2-[2-[3-(4-fluorophenyl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]ethanol (PubChem CID 175544360) has the molecular formula C28H23F4N5O2 and a molecular weight of 537.52 g/mol. Its IUPAC name is 2-(azetidin-1-yl)-2-[2-[3-(4-fluorophenyl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]ethanol.

Molecular Properties

• Compound Name: 2-(azetidin-1-yl)-2-[2-[3-(4-fluorophenyl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]ethanol
• PubChem CID: 175544360
• Molecular Formula: C28H23F4N5O2
• Molecular Weight: 537.52 g/mol
• Exact Mass: 537.18
• IUPAC Name: 2-(azetidin-1-yl)-2-[2-[3-(4-fluorophenyl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]ethanol
• SMILES: Cn1cnnc1-c1c(-c2ccc(F)cc2)cccc1-c1nc2cc(C(CO)N3CCC3)cc(C(F)(F)F)c2o1
• InChI: InChI=1S/C28H23F4N5O2/c1-36-15-33-35-26(36)24-19(16-6-8-18(29)9-7-16)4-2-5-20(24)27-34-22-13-17(23(14-38)37-10-3-11-37)12-21(25(22)39-27)28(30,31)32/h2,4-9,12-13,15,23,38H,3,10-11,14H2,1H3
• InChIKey: BFBSPRGJTZFNRQ-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 80.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.52
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-(azetidin-1-yl)-2-[2-[3-(4-fluorophenyl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]ethanol (CID 175544360) is 2-(azetidin-1-yl)-2-[2-[3-(4-fluorophenyl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]ethanol.

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

The canonical SMILES for 2-(azetidin-1-yl)-2-[2-[3-(4-fluorophenyl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]ethanol is Cn1cnnc1-c1c(-c2ccc(F)cc2)cccc1-c1nc2cc(C(CO)N3CCC3)cc(C(F)(F)F)c2o1.

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

The InChIKey is BFBSPRGJTZFNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F4N5O2/c1-36-15-33-35-26(36)24-19(16-6-8-18(29)9-7-16)4-2-5-20(24)27-34-22-13-17(23(14-38)37-10-3-11-37)12-21(25(22)39-27)28(30,31)32/h2,4-9,12-13,15,23,38H,3,10-11,14H2,1H3.

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

2-(azetidin-1-yl)-2-[2-[3-(4-fluorophenyl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]ethanol has a molecular weight of 537.52 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(azetidin-1-yl)-2-[2-[3-(4-fluorophenyl)-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]ethanol is sourced from PubChem (CID 175544360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).