2-[4-[2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]morpholin-2-yl]acetic acid

C26H23F3N4O6 — CID 50923706

About 2-[4-[2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]morpholin-2-yl]acetic acid

2-[4-[2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]morpholin-2-yl]acetic acid (PubChem CID 50923706) has the molecular formula C26H23F3N4O6 and a molecular weight of 544.49 g/mol. Its IUPAC name is 2-[4-[2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]morpholin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]morpholin-2-yl]acetic acid
• PubChem CID: 50923706
• Molecular Formula: C26H23F3N4O6
• Molecular Weight: 544.49 g/mol
• Exact Mass: 544.16
• IUPAC Name: 2-[4-[2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]morpholin-2-yl]acetic acid
• SMILES: O=C(O)CC1CN(CC(O)c2ccc(-c3noc(-c4onc(-c5ccccc5)c4C(F)(F)F)n3)cc2)CCO1
• InChI: InChI=1S/C26H23F3N4O6/c27-26(28,29)21-22(16-4-2-1-3-5-16)31-38-23(21)25-30-24(32-39-25)17-8-6-15(7-9-17)19(34)14-33-10-11-37-18(13-33)12-20(35)36/h1-9,18-19,34H,10-14H2,(H,35,36)
• InChIKey: HHLFDHHZRJJZOP-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 134.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.49
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]morpholin-2-yl]acetic acid?

The IUPAC name of 2-[4-[2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]morpholin-2-yl]acetic acid (CID 50923706) is 2-[4-[2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]morpholin-2-yl]acetic acid.

What is the SMILES notation for 2-[4-[2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]morpholin-2-yl]acetic acid?

The canonical SMILES for 2-[4-[2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]morpholin-2-yl]acetic acid is O=C(O)CC1CN(CC(O)c2ccc(-c3noc(-c4onc(-c5ccccc5)c4C(F)(F)F)n3)cc2)CCO1.

What is the InChIKey of 2-[4-[2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]morpholin-2-yl]acetic acid?

The InChIKey is HHLFDHHZRJJZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N4O6/c27-26(28,29)21-22(16-4-2-1-3-5-16)31-38-23(21)25-30-24(32-39-25)17-8-6-15(7-9-17)19(34)14-33-10-11-37-18(13-33)12-20(35)36/h1-9,18-19,34H,10-14H2,(H,35,36).

What are the key properties of 2-[4-[2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]morpholin-2-yl]acetic acid?

2-[4-[2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]morpholin-2-yl]acetic acid has a molecular weight of 544.49 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]morpholin-2-yl]acetic acid is sourced from PubChem (CID 50923706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).