2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-N-(pyrrolidin-2-ylmethyl)acetamide

C25H22F3N5O4 — CID 53496344

About 2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-N-(pyrrolidin-2-ylmethyl)acetamide

2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-N-(pyrrolidin-2-ylmethyl)acetamide (PubChem CID 53496344) has the molecular formula C25H22F3N5O4 and a molecular weight of 513.48 g/mol. Its IUPAC name is 2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-N-(pyrrolidin-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-N-(pyrrolidin-2-ylmethyl)acetamide
• PubChem CID: 53496344
• Molecular Formula: C25H22F3N5O4
• Molecular Weight: 513.48 g/mol
• Exact Mass: 513.16
• IUPAC Name: 2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-N-(pyrrolidin-2-ylmethyl)acetamide
• SMILES: O=C(NCC1CCCN1)C(O)c1ccc(-c2noc(-c3onc(-c4ccccc4)c3C(F)(F)F)n2)cc1
• InChI: InChI=1S/C25H22F3N5O4/c26-25(27,28)18-19(14-5-2-1-3-6-14)32-36-21(18)24-31-22(33-37-24)16-10-8-15(9-11-16)20(34)23(35)30-13-17-7-4-12-29-17/h1-3,5-6,8-11,17,20,29,34H,4,7,12-13H2,(H,30,35)
• InChIKey: DXUSAGFUTINQAE-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 126.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.48
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-N-(pyrrolidin-2-ylmethyl)acetamide?

The IUPAC name of 2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-N-(pyrrolidin-2-ylmethyl)acetamide (CID 53496344) is 2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-N-(pyrrolidin-2-ylmethyl)acetamide.

What is the SMILES notation for 2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-N-(pyrrolidin-2-ylmethyl)acetamide?

The canonical SMILES for 2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-N-(pyrrolidin-2-ylmethyl)acetamide is O=C(NCC1CCCN1)C(O)c1ccc(-c2noc(-c3onc(-c4ccccc4)c3C(F)(F)F)n2)cc1.

What is the InChIKey of 2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-N-(pyrrolidin-2-ylmethyl)acetamide?

The InChIKey is DXUSAGFUTINQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O4/c26-25(27,28)18-19(14-5-2-1-3-6-14)32-36-21(18)24-31-22(33-37-24)16-10-8-15(9-11-16)20(34)23(35)30-13-17-7-4-12-29-17/h1-3,5-6,8-11,17,20,29,34H,4,7,12-13H2,(H,30,35).

What are the key properties of 2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-N-(pyrrolidin-2-ylmethyl)acetamide?

2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-N-(pyrrolidin-2-ylmethyl)acetamide has a molecular weight of 513.48 g/mol, XLogP of 3.98, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-N-(pyrrolidin-2-ylmethyl)acetamide is sourced from PubChem (CID 53496344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).