N-[3-(4-cyano-3-fluorophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[1-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide

C45H52FN7O6 — CID 166938231

About N-[3-(4-cyano-3-fluorophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[1-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide

N-[3-(4-cyano-3-fluorophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[1-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide (PubChem CID 166938231) has the molecular formula C45H52FN7O6 and a molecular weight of 805.95 g/mol. Its IUPAC name is N-[3-(4-cyano-3-fluorophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[1-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-(4-cyano-3-fluorophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[1-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide
• PubChem CID: 166938231
• Molecular Formula: C45H52FN7O6
• Molecular Weight: 805.95 g/mol
• Exact Mass: 805.40
• IUPAC Name: N-[3-(4-cyano-3-fluorophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[1-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide
• SMILES: CC1(C)C(NC(=O)c2ccc(N3CCN(CC4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5O)C6=O)CC4)CC3)cc2)C(C)(C)C1Oc1ccc(C#N)c(F)c1
• InChI: InChI=1S/C45H52FN7O6/c1-44(2)42(45(3,4)43(44)59-32-11-7-29(25-47)35(46)24-32)49-38(55)28-5-8-30(9-6-28)52-21-19-50(20-22-52)26-27-15-17-51(18-16-27)31-10-12-33-34(23-31)41(58)53(40(33)57)36-13-14-37(54)48-39(36)56/h5-12,23-24,27,36,39,42-43,56H,13-22,26H2,1-4H3,(H,48,54)(H,49,55)
• InChIKey: ANUOUQUKOYEAOE-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 158.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	805.95
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-cyano-3-fluorophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[1-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide?

The IUPAC name of N-[3-(4-cyano-3-fluorophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[1-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide (CID 166938231) is N-[3-(4-cyano-3-fluorophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[1-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide.

What is the SMILES notation for N-[3-(4-cyano-3-fluorophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[1-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide?

The canonical SMILES for N-[3-(4-cyano-3-fluorophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[1-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide is CC1(C)C(NC(=O)c2ccc(N3CCN(CC4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5O)C6=O)CC4)CC3)cc2)C(C)(C)C1Oc1ccc(C#N)c(F)c1.

What is the InChIKey of N-[3-(4-cyano-3-fluorophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[1-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide?

The InChIKey is ANUOUQUKOYEAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H52FN7O6/c1-44(2)42(45(3,4)43(44)59-32-11-7-29(25-47)35(46)24-32)49-38(55)28-5-8-30(9-6-28)52-21-19-50(20-22-52)26-27-15-17-51(18-16-27)31-10-12-33-34(23-31)41(58)53(40(33)57)36-13-14-37(54)48-39(36)56/h5-12,23-24,27,36,39,42-43,56H,13-22,26H2,1-4H3,(H,48,54)(H,49,55).

What are the key properties of N-[3-(4-cyano-3-fluorophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[1-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide?

N-[3-(4-cyano-3-fluorophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[1-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide has a molecular weight of 805.95 g/mol, XLogP of 4.54, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-cyano-3-fluorophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[1-[2-(2-hydroxy-6-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 166938231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).