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

C44H47ClF3N9O6 — CID 140860962

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

2-[4-[[4-[2-[1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxamide (PubChem CID 140860962) has the molecular formula C44H47ClF3N9O6 and a molecular weight of 890.36 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]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-4-(trifluoromethyl)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]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
• PubChem CID: 140860962
• Molecular Formula: C44H47ClF3N9O6
• Molecular Weight: 890.36 g/mol
• Exact Mass: 889.33
• IUPAC Name: 2-[4-[[4-[2-[1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
• SMILES: CC1(C)C(Oc2ccc(C#N)c(Cl)c2)C(C)(C)C1N1C(=O)CCC(N2C(=O)c3ccc(N4CCN(CC5CCN(c6ncc(C(N)=O)c(C(F)(F)F)n6)CC5)CC4)cc3C2=O)C1=O
• InChI: InChI=1S/C44H47ClF3N9O6/c1-42(2)39(43(3,4)40(42)63-27-7-5-25(21-49)31(45)20-27)57-33(58)10-9-32(38(57)62)56-36(60)28-8-6-26(19-29(28)37(56)61)54-17-15-53(16-18-54)23-24-11-13-55(14-12-24)41-51-22-30(35(50)59)34(52-41)44(46,47)48/h5-8,19-20,22,24,32,39-40H,9-18,23H2,1-4H3,(H2,50,59)
• InChIKey: KJQGLFVONFJZSY-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 186.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	890.36
LogP ≤ 5	5.15
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]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-4-(trifluoromethyl)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]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxamide (CID 140860962) is 2-[4-[[4-[2-[1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-4-(trifluoromethyl)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]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-4-(trifluoromethyl)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]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxamide is CC1(C)C(Oc2ccc(C#N)c(Cl)c2)C(C)(C)C1N1C(=O)CCC(N2C(=O)c3ccc(N4CCN(CC5CCN(c6ncc(C(N)=O)c(C(F)(F)F)n6)CC5)CC4)cc3C2=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]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxamide?

The InChIKey is KJQGLFVONFJZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47ClF3N9O6/c1-42(2)39(43(3,4)40(42)63-27-7-5-25(21-49)31(45)20-27)57-33(58)10-9-32(38(57)62)56-36(60)28-8-6-26(19-29(28)37(56)61)54-17-15-53(16-18-54)23-24-11-13-55(14-12-24)41-51-22-30(35(50)59)34(52-41)44(46,47)48/h5-8,19-20,22,24,32,39-40H,9-18,23H2,1-4H3,(H2,50,59).

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]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxamide?

2-[4-[[4-[2-[1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxamide has a molecular weight of 890.36 g/mol, XLogP of 5.15, 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]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 140860962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).