3-chloro-5-[2-[4-[[2-[4-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]-4-fluoropiperidin-1-yl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid

C52H58ClF4N9O6 — CID 175725728

About 3-chloro-5-[2-[4-[[2-[4-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]-4-fluoropiperidin-1-yl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid

3-chloro-5-[2-[4-[[2-[4-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]-4-fluoropiperidin-1-yl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 175725728) has the molecular formula C52H58ClF4N9O6 and a molecular weight of 1016.54 g/mol. Its IUPAC name is 3-chloro-5-[2-[4-[[2-[4-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]-4-fluoropiperidin-1-yl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-chloro-5-[2-[4-[[2-[4-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]-4-fluoropiperidin-1-yl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid
• PubChem CID: 175725728
• Molecular Formula: C52H58ClF4N9O6
• Molecular Weight: 1016.54 g/mol
• Exact Mass: 1015.41
• IUPAC Name: 3-chloro-5-[2-[4-[[2-[4-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]-4-fluoropiperidin-1-yl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(C3CCN(CC4(F)CCN(C5CCN(c6nccc(COc7ccc(C(C)(C)c8cc(Cl)cc(C#N)c8)cc7)n6)CC5)CC4)CC3)c21.O=C(O)C(F)(F)F
• InChI: InChI=1S/C50H57ClFN9O4.C2HF3O2/c1-49(2,36-27-33(30-53)28-37(51)29-36)35-7-9-40(10-8-35)65-31-38-13-20-54-47(55-38)60-23-16-39(17-24-60)59-25-18-50(52,19-26-59)32-58-21-14-34(15-22-58)41-5-4-6-42-45(41)57(3)48(64)61(42)43-11-12-44(62)56-46(43)63;3-2(4,5)1(6)7/h4-10,13,20,27-29,34,39,43H,11-12,14-19,21-26,31-32H2,1-3H3,(H,56,62,63);(H,6,7)
• InChIKey: HOORQARTVUCBRY-UHFFFAOYSA-N
• XLogP: 7.82
• TPSA: 178.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1016.54
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[2-[4-[[2-[4-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]-4-fluoropiperidin-1-yl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-chloro-5-[2-[4-[[2-[4-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]-4-fluoropiperidin-1-yl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid (CID 175725728) is 3-chloro-5-[2-[4-[[2-[4-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]-4-fluoropiperidin-1-yl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-chloro-5-[2-[4-[[2-[4-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]-4-fluoropiperidin-1-yl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-chloro-5-[2-[4-[[2-[4-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]-4-fluoropiperidin-1-yl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(C3CCN(CC4(F)CCN(C5CCN(c6nccc(COc7ccc(C(C)(C)c8cc(Cl)cc(C#N)c8)cc7)n6)CC5)CC4)CC3)c21.O=C(O)C(F)(F)F.

What is the InChIKey of 3-chloro-5-[2-[4-[[2-[4-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]-4-fluoropiperidin-1-yl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid?

The InChIKey is HOORQARTVUCBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H57ClFN9O4.C2HF3O2/c1-49(2,36-27-33(30-53)28-37(51)29-36)35-7-9-40(10-8-35)65-31-38-13-20-54-47(55-38)60-23-16-39(17-24-60)59-25-18-50(52,19-26-59)32-58-21-14-34(15-22-58)41-5-4-6-42-45(41)57(3)48(64)61(42)43-11-12-44(62)56-46(43)63;3-2(4,5)1(6)7/h4-10,13,20,27-29,34,39,43H,11-12,14-19,21-26,31-32H2,1-3H3,(H,56,62,63);(H,6,7).

What are the key properties of 3-chloro-5-[2-[4-[[2-[4-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]-4-fluoropiperidin-1-yl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid?

3-chloro-5-[2-[4-[[2-[4-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]-4-fluoropiperidin-1-yl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 1016.54 g/mol, XLogP of 7.82, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-[2-[4-[[2-[4-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]-4-fluoropiperidin-1-yl]piperidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175725728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).