N-[[1-[4-[1-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutyl]triazol-4-yl]butyl]-4-(4-phenyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide

C48H47F3N10O7S — CID 175548466

About N-[[1-[4-[1-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutyl]triazol-4-yl]butyl]-4-(4-phenyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide

N-[[1-[4-[1-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutyl]triazol-4-yl]butyl]-4-(4-phenyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (PubChem CID 175548466) has the molecular formula C48H47F3N10O7S and a molecular weight of 965.03 g/mol. Its IUPAC name is N-[[1-[4-[1-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutyl]triazol-4-yl]butyl]-4-(4-phenyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide.

Molecular Properties

• Compound Name: N-[[1-[4-[1-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutyl]triazol-4-yl]butyl]-4-(4-phenyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
• PubChem CID: 175548466
• Molecular Formula: C48H47F3N10O7S
• Molecular Weight: 965.03 g/mol
• Exact Mass: 964.33
• IUPAC Name: N-[[1-[4-[1-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutyl]triazol-4-yl]butyl]-4-(4-phenyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
• SMILES: O=C1CCC(N2C(=O)c3cccc(OCCCCn4cc(CCCCN5CCC(CNC(=O)c6cccc(-c7noc(C(F)(F)F)n7)c6)(c6nc(-c7ccccc7)cs6)CC5)nn4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C48H47F3N10O7S/c49-48(50,51)45-55-40(57-68-45)31-12-8-13-32(26-31)41(63)52-29-47(46-53-35(28-69-46)30-10-2-1-3-11-30)19-23-59(24-20-47)21-5-4-14-33-27-60(58-56-33)22-6-7-25-67-37-16-9-15-34-39(37)44(66)61(43(34)65)36-17-18-38(62)54-42(36)64/h1-3,8-13,15-16,26-28,36H,4-7,14,17-25,29H2,(H,52,63)(H,54,62,64)
• InChIKey: FPYRQQCAFWDDEN-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 207.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	965.03
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[1-[4-[1-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutyl]triazol-4-yl]butyl]-4-(4-phenyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?

The IUPAC name of N-[[1-[4-[1-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutyl]triazol-4-yl]butyl]-4-(4-phenyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (CID 175548466) is N-[[1-[4-[1-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutyl]triazol-4-yl]butyl]-4-(4-phenyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide.

What is the SMILES notation for N-[[1-[4-[1-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutyl]triazol-4-yl]butyl]-4-(4-phenyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?

The canonical SMILES for N-[[1-[4-[1-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutyl]triazol-4-yl]butyl]-4-(4-phenyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide is O=C1CCC(N2C(=O)c3cccc(OCCCCn4cc(CCCCN5CCC(CNC(=O)c6cccc(-c7noc(C(F)(F)F)n7)c6)(c6nc(-c7ccccc7)cs6)CC5)nn4)c3C2=O)C(=O)N1.

What is the InChIKey of N-[[1-[4-[1-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutyl]triazol-4-yl]butyl]-4-(4-phenyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?

The InChIKey is FPYRQQCAFWDDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H47F3N10O7S/c49-48(50,51)45-55-40(57-68-45)31-12-8-13-32(26-31)41(63)52-29-47(46-53-35(28-69-46)30-10-2-1-3-11-30)19-23-59(24-20-47)21-5-4-14-33-27-60(58-56-33)22-6-7-25-67-37-16-9-15-34-39(37)44(66)61(43(34)65)36-17-18-38(62)54-42(36)64/h1-3,8-13,15-16,26-28,36H,4-7,14,17-25,29H2,(H,52,63)(H,54,62,64).

What are the key properties of N-[[1-[4-[1-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutyl]triazol-4-yl]butyl]-4-(4-phenyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?

N-[[1-[4-[1-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutyl]triazol-4-yl]butyl]-4-(4-phenyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide has a molecular weight of 965.03 g/mol, XLogP of 6.52, 18 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[4-[1-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxybutyl]triazol-4-yl]butyl]-4-(4-phenyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide is sourced from PubChem (CID 175548466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).