1-[[4-[5-[3-phenyl-4-(trifluoromethyl)cyclopenta-1,3-dien-1-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrrolidine-3-carboxylic acid

C26H22F3N3O3 — CID 162578968

About 1-[[4-[5-[3-phenyl-4-(trifluoromethyl)cyclopenta-1,3-dien-1-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrrolidine-3-carboxylic acid

1-[[4-[5-[3-phenyl-4-(trifluoromethyl)cyclopenta-1,3-dien-1-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 162578968) has the molecular formula C26H22F3N3O3 and a molecular weight of 481.47 g/mol. Its IUPAC name is 1-[[4-[5-[3-phenyl-4-(trifluoromethyl)cyclopenta-1,3-dien-1-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[4-[5-[3-phenyl-4-(trifluoromethyl)cyclopenta-1,3-dien-1-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 162578968
• Molecular Formula: C26H22F3N3O3
• Molecular Weight: 481.47 g/mol
• Exact Mass: 481.16
• IUPAC Name: 1-[[4-[5-[3-phenyl-4-(trifluoromethyl)cyclopenta-1,3-dien-1-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrrolidine-3-carboxylic acid
• SMILES: O=C(O)C1CCN(Cc2ccc(-c3noc(C4=CC(c5ccccc5)=C(C(F)(F)F)C4)n3)cc2)C1
• InChI: InChI=1S/C26H22F3N3O3/c27-26(28,29)22-13-20(12-21(22)17-4-2-1-3-5-17)24-30-23(31-35-24)18-8-6-16(7-9-18)14-32-11-10-19(15-32)25(33)34/h1-9,12,19H,10-11,13-15H2,(H,33,34)
• InChIKey: UUCXKLISAWVEPS-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 79.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.47
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-[3-phenyl-4-(trifluoromethyl)cyclopenta-1,3-dien-1-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of 1-[[4-[5-[3-phenyl-4-(trifluoromethyl)cyclopenta-1,3-dien-1-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrrolidine-3-carboxylic acid (CID 162578968) is 1-[[4-[5-[3-phenyl-4-(trifluoromethyl)cyclopenta-1,3-dien-1-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for 1-[[4-[5-[3-phenyl-4-(trifluoromethyl)cyclopenta-1,3-dien-1-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for 1-[[4-[5-[3-phenyl-4-(trifluoromethyl)cyclopenta-1,3-dien-1-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(Cc2ccc(-c3noc(C4=CC(c5ccccc5)=C(C(F)(F)F)C4)n3)cc2)C1.

What is the InChIKey of 1-[[4-[5-[3-phenyl-4-(trifluoromethyl)cyclopenta-1,3-dien-1-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrrolidine-3-carboxylic acid?

The InChIKey is UUCXKLISAWVEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O3/c27-26(28,29)22-13-20(12-21(22)17-4-2-1-3-5-17)24-30-23(31-35-24)18-8-6-16(7-9-18)14-32-11-10-19(15-32)25(33)34/h1-9,12,19H,10-11,13-15H2,(H,33,34).

What are the key properties of 1-[[4-[5-[3-phenyl-4-(trifluoromethyl)cyclopenta-1,3-dien-1-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrrolidine-3-carboxylic acid?

1-[[4-[5-[3-phenyl-4-(trifluoromethyl)cyclopenta-1,3-dien-1-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 481.47 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[5-[3-phenyl-4-(trifluoromethyl)cyclopenta-1,3-dien-1-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 162578968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).