N-[[1-[12-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxydodecyl]-4-(4-phenyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide

C50H54F3N7O7S — CID 168875943

About N-[[1-[12-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxydodecyl]-4-(4-phenyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide

N-[[1-[12-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxydodecyl]-4-(4-phenyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (PubChem CID 168875943) has the molecular formula C50H54F3N7O7S and a molecular weight of 954.08 g/mol. Its IUPAC name is N-[[1-[12-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxydodecyl]-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-[12-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxydodecyl]-4-(4-phenyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
• PubChem CID: 168875943
• Molecular Formula: C50H54F3N7O7S
• Molecular Weight: 954.08 g/mol
• Exact Mass: 953.38
• IUPAC Name: N-[[1-[12-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxydodecyl]-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(OCCCCCCCCCCCCN4CCC(CNC(=O)c5cccc(-c6noc(C(F)(F)F)n6)c5)(c5nc(-c6ccccc6)cs5)CC4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C50H54F3N7O7S/c51-50(52,53)47-57-42(58-67-47)34-18-14-19-35(30-34)43(62)54-32-49(48-55-37(31-68-48)33-16-10-9-11-17-33)24-27-59(28-25-49)26-12-7-5-3-1-2-4-6-8-13-29-66-39-21-15-20-36-41(39)46(65)60(45(36)64)38-22-23-40(61)56-44(38)63/h9-11,14-21,30-31,38H,1-8,12-13,22-29,32H2,(H,54,62)(H,56,61,63)
• InChIKey: QZTIYFLFKSBTNW-UHFFFAOYSA-N
• XLogP: 9.02
• TPSA: 176.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	954.08
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-[12-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxydodecyl]-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-[12-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxydodecyl]-4-(4-phenyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (CID 168875943) is N-[[1-[12-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxydodecyl]-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-[12-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxydodecyl]-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-[12-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxydodecyl]-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(OCCCCCCCCCCCCN4CCC(CNC(=O)c5cccc(-c6noc(C(F)(F)F)n6)c5)(c5nc(-c6ccccc6)cs5)CC4)c3C2=O)C(=O)N1.

What is the InChIKey of N-[[1-[12-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxydodecyl]-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 QZTIYFLFKSBTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H54F3N7O7S/c51-50(52,53)47-57-42(58-67-47)34-18-14-19-35(30-34)43(62)54-32-49(48-55-37(31-68-48)33-16-10-9-11-17-33)24-27-59(28-25-49)26-12-7-5-3-1-2-4-6-8-13-29-66-39-21-15-20-36-41(39)46(65)60(45(36)64)38-22-23-40(61)56-44(38)63/h9-11,14-21,30-31,38H,1-8,12-13,22-29,32H2,(H,54,62)(H,56,61,63).

What are the key properties of N-[[1-[12-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxydodecyl]-4-(4-phenyl-1,3-thiazol-2-yl)piperidin-4-yl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?

N-[[1-[12-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxydodecyl]-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 954.08 g/mol, XLogP of 9.02, 21 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[12-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxydodecyl]-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 168875943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).