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

C28H23F4N5O2 — CID 166557961

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

2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-5-(morpholin-4-ylmethyl)-7-(trifluoromethyl)-1,3-benzoxazole (PubChem CID 166557961) has the molecular formula C28H23F4N5O2 and a molecular weight of 537.52 g/mol. Its IUPAC name is 2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-5-(morpholin-4-ylmethyl)-7-(trifluoromethyl)-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-5-(morpholin-4-ylmethyl)-7-(trifluoromethyl)-1,3-benzoxazole
• PubChem CID: 166557961
• Molecular Formula: C28H23F4N5O2
• Molecular Weight: 537.52 g/mol
• Exact Mass: 537.18
• IUPAC Name: 2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-5-(morpholin-4-ylmethyl)-7-(trifluoromethyl)-1,3-benzoxazole
• SMILES: Cn1cnnc1-c1cc(F)ccc1-c1cccc(-c2nc3cc(CN4CCOCC4)cc(C(F)(F)F)c3o2)c1
• InChI: InChI=1S/C28H23F4N5O2/c1-36-16-33-35-26(36)22-14-20(29)5-6-21(22)18-3-2-4-19(13-18)27-34-24-12-17(15-37-7-9-38-10-8-37)11-23(25(24)39-27)28(30,31)32/h2-6,11-14,16H,7-10,15H2,1H3
• InChIKey: VGOLRGDUZDHECE-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 69.21 Ų
• 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	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-5-(morpholin-4-ylmethyl)-7-(trifluoromethyl)-1,3-benzoxazole (CID 166557961) is 2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-5-(morpholin-4-ylmethyl)-7-(trifluoromethyl)-1,3-benzoxazole.

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

The canonical SMILES for 2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-5-(morpholin-4-ylmethyl)-7-(trifluoromethyl)-1,3-benzoxazole is Cn1cnnc1-c1cc(F)ccc1-c1cccc(-c2nc3cc(CN4CCOCC4)cc(C(F)(F)F)c3o2)c1.

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

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

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

2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-5-(morpholin-4-ylmethyl)-7-(trifluoromethyl)-1,3-benzoxazole has a molecular weight of 537.52 g/mol, XLogP of 5.95, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-5-(morpholin-4-ylmethyl)-7-(trifluoromethyl)-1,3-benzoxazole is sourced from PubChem (CID 166557961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).