2-[4-[[4-[2-[1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-4,6-difluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide

C43H46ClF2N9O6 — CID 140860627

About 2-[4-[[4-[2-[1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-4,6-difluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide

2-[4-[[4-[2-[1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-4,6-difluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide (PubChem CID 140860627) has the molecular formula C43H46ClF2N9O6 and a molecular weight of 858.35 g/mol. Its IUPAC name is 2-[4-[[4-[2-[1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-4,6-difluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[4-[[4-[2-[1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-4,6-difluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide
• PubChem CID: 140860627
• Molecular Formula: C43H46ClF2N9O6
• Molecular Weight: 858.35 g/mol
• Exact Mass: 857.32
• IUPAC Name: 2-[4-[[4-[2-[1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-4,6-difluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide
• SMILES: CC1(C)C(Oc2ccc(C#N)c(Cl)c2)C(C)(C)C1N1C(=O)CCC(N2C(=O)c3cc(F)c(N4CCN(CC5CCN(c6ncc(C(N)=O)cn6)CC5)CC4)c(F)c3C2=O)C1=O
• InChI: InChI=1S/C43H46ClF2N9O6/c1-42(2)39(43(3,4)40(42)61-26-6-5-24(19-47)28(44)17-26)55-31(56)8-7-30(37(55)59)54-36(58)27-18-29(45)34(33(46)32(27)38(54)60)52-15-13-51(14-16-52)22-23-9-11-53(12-10-23)41-49-20-25(21-50-41)35(48)57/h5-6,17-18,20-21,23,30,39-40H,7-16,22H2,1-4H3,(H2,48,57)
• InChIKey: OHYZFWOGEBCTRR-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 186.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.35
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[2-[1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-4,6-difluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide?

The IUPAC name of 2-[4-[[4-[2-[1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-4,6-difluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide (CID 140860627) is 2-[4-[[4-[2-[1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-4,6-difluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide.

What is the SMILES notation for 2-[4-[[4-[2-[1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-4,6-difluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide?

The canonical SMILES for 2-[4-[[4-[2-[1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-4,6-difluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide is CC1(C)C(Oc2ccc(C#N)c(Cl)c2)C(C)(C)C1N1C(=O)CCC(N2C(=O)c3cc(F)c(N4CCN(CC5CCN(c6ncc(C(N)=O)cn6)CC5)CC4)c(F)c3C2=O)C1=O.

What is the InChIKey of 2-[4-[[4-[2-[1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-4,6-difluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide?

The InChIKey is OHYZFWOGEBCTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46ClF2N9O6/c1-42(2)39(43(3,4)40(42)61-26-6-5-24(19-47)28(44)17-26)55-31(56)8-7-30(37(55)59)54-36(58)27-18-29(45)34(33(46)32(27)38(54)60)52-15-13-51(14-16-52)22-23-9-11-53(12-10-23)41-49-20-25(21-50-41)35(48)57/h5-6,17-18,20-21,23,30,39-40H,7-16,22H2,1-4H3,(H2,48,57).

What are the key properties of 2-[4-[[4-[2-[1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-4,6-difluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide?

2-[4-[[4-[2-[1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-4,6-difluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 858.35 g/mol, XLogP of 4.41, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[2-[1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-4,6-difluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 140860627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).