1-[3-[[2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]propanoyl]azetidine-3-carboxylic acid

C27H22F3N5O7 — CID 67458726

About 1-[3-[[2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]propanoyl]azetidine-3-carboxylic acid

1-[3-[[2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]propanoyl]azetidine-3-carboxylic acid (PubChem CID 67458726) has the molecular formula C27H22F3N5O7 and a molecular weight of 585.50 g/mol. Its IUPAC name is 1-[3-[[2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]propanoyl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[[2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]propanoyl]azetidine-3-carboxylic acid
• PubChem CID: 67458726
• Molecular Formula: C27H22F3N5O7
• Molecular Weight: 585.50 g/mol
• Exact Mass: 585.15
• IUPAC Name: 1-[3-[[2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]propanoyl]azetidine-3-carboxylic acid
• SMILES: O=C(O)C1CN(C(=O)CCNC(=O)C(O)c2ccc(-c3noc(-c4onc(-c5ccccc5)c4C(F)(F)F)n3)cc2)C1
• InChI: InChI=1S/C27H22F3N5O7/c28-27(29,30)19-20(14-4-2-1-3-5-14)33-41-22(19)25-32-23(34-42-25)16-8-6-15(7-9-16)21(37)24(38)31-11-10-18(36)35-12-17(13-35)26(39)40/h1-9,17,21,37H,10-13H2,(H,31,38)(H,39,40)
• InChIKey: OJZXJHDIODUPKI-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 171.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.50
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]propanoyl]azetidine-3-carboxylic acid?

The IUPAC name of 1-[3-[[2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]propanoyl]azetidine-3-carboxylic acid (CID 67458726) is 1-[3-[[2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]propanoyl]azetidine-3-carboxylic acid.

What is the SMILES notation for 1-[3-[[2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]propanoyl]azetidine-3-carboxylic acid?

The canonical SMILES for 1-[3-[[2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]propanoyl]azetidine-3-carboxylic acid is O=C(O)C1CN(C(=O)CCNC(=O)C(O)c2ccc(-c3noc(-c4onc(-c5ccccc5)c4C(F)(F)F)n3)cc2)C1.

What is the InChIKey of 1-[3-[[2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]propanoyl]azetidine-3-carboxylic acid?

The InChIKey is OJZXJHDIODUPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N5O7/c28-27(29,30)19-20(14-4-2-1-3-5-14)33-41-22(19)25-32-23(34-42-25)16-8-6-15(7-9-16)21(37)24(38)31-11-10-18(36)35-12-17(13-35)26(39)40/h1-9,17,21,37H,10-13H2,(H,31,38)(H,39,40).

What are the key properties of 1-[3-[[2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]propanoyl]azetidine-3-carboxylic acid?

1-[3-[[2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]propanoyl]azetidine-3-carboxylic acid has a molecular weight of 585.50 g/mol, XLogP of 3.16, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]propanoyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 67458726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).