N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]-3-fluorobenzamide

C43H44ClFN6O6 — CID 166847413

About N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]-3-fluorobenzamide

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]-3-fluorobenzamide (PubChem CID 166847413) has the molecular formula C43H44ClFN6O6 and a molecular weight of 795.31 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]-3-fluorobenzamide.

Molecular Properties

• Compound Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]-3-fluorobenzamide
• PubChem CID: 166847413
• Molecular Formula: C43H44ClFN6O6
• Molecular Weight: 795.31 g/mol
• Exact Mass: 794.30
• IUPAC Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]-3-fluorobenzamide
• SMILES: CC1(C)C(NC(=O)c2ccc(N3CCC(CN4Cc5cc6c(cc5C4)C(=O)N(C4CCC(=O)NC4=O)C6=O)CC3)c(F)c2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1
• InChI: InChI=1S/C43H44ClFN6O6/c1-42(2)40(43(3,4)41(42)57-28-7-5-25(19-46)31(44)18-28)48-36(53)24-6-8-33(32(45)17-24)50-13-11-23(12-14-50)20-49-21-26-15-29-30(16-27(26)22-49)39(56)51(38(29)55)34-9-10-35(52)47-37(34)54/h5-8,15-18,23,34,40-41H,9-14,20-22H2,1-4H3,(H,48,53)(H,47,52,54)
• InChIKey: XWHKFJFHIPIYBQ-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 152.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.31
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]-3-fluorobenzamide?

The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]-3-fluorobenzamide (CID 166847413) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]-3-fluorobenzamide.

What is the SMILES notation for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]-3-fluorobenzamide?

The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]-3-fluorobenzamide is CC1(C)C(NC(=O)c2ccc(N3CCC(CN4Cc5cc6c(cc5C4)C(=O)N(C4CCC(=O)NC4=O)C6=O)CC3)c(F)c2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1.

What is the InChIKey of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]-3-fluorobenzamide?

The InChIKey is XWHKFJFHIPIYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44ClFN6O6/c1-42(2)40(43(3,4)41(42)57-28-7-5-25(19-46)31(44)18-28)48-36(53)24-6-8-33(32(45)17-24)50-13-11-23(12-14-50)20-49-21-26-15-29-30(16-27(26)22-49)39(56)51(38(29)55)34-9-10-35(52)47-37(34)54/h5-8,15-18,23,34,40-41H,9-14,20-22H2,1-4H3,(H,48,53)(H,47,52,54).

What are the key properties of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]-3-fluorobenzamide?

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]-3-fluorobenzamide has a molecular weight of 795.31 g/mol, XLogP of 5.60, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-5,7-dihydropyrrolo[3,4-f]isoindol-6-yl]methyl]piperidin-1-yl]-3-fluorobenzamide is sourced from PubChem (CID 166847413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).