N-[4-[1-[1-[[1-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-4-fluoropiperidin-4-yl]methyl]piperidin-4-yl]piperidin-4-yl]-2-(dimethylamino)phenyl]-N-(2,6-dioxopiperidin-3-yl)formamide

C51H61ClFN9O4 — CID 167091292

About N-[4-[1-[1-[[1-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-4-fluoropiperidin-4-yl]methyl]piperidin-4-yl]piperidin-4-yl]-2-(dimethylamino)phenyl]-N-(2,6-dioxopiperidin-3-yl)formamide

N-[4-[1-[1-[[1-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-4-fluoropiperidin-4-yl]methyl]piperidin-4-yl]piperidin-4-yl]-2-(dimethylamino)phenyl]-N-(2,6-dioxopiperidin-3-yl)formamide (PubChem CID 167091292) has the molecular formula C51H61ClFN9O4 and a molecular weight of 918.56 g/mol. Its IUPAC name is N-[4-[1-[1-[[1-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-4-fluoropiperidin-4-yl]methyl]piperidin-4-yl]piperidin-4-yl]-2-(dimethylamino)phenyl]-N-(2,6-dioxopiperidin-3-yl)formamide.

Molecular Properties

• Compound Name: N-[4-[1-[1-[[1-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-4-fluoropiperidin-4-yl]methyl]piperidin-4-yl]piperidin-4-yl]-2-(dimethylamino)phenyl]-N-(2,6-dioxopiperidin-3-yl)formamide
• PubChem CID: 167091292
• Molecular Formula: C51H61ClFN9O4
• Molecular Weight: 918.56 g/mol
• Exact Mass: 917.45
• IUPAC Name: N-[4-[1-[1-[[1-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-4-fluoropiperidin-4-yl]methyl]piperidin-4-yl]piperidin-4-yl]-2-(dimethylamino)phenyl]-N-(2,6-dioxopiperidin-3-yl)formamide
• SMILES: CN(C)c1cc(C2CCN(C3CCN(CC4(F)CCN(c5nccc(COc6ccc(C(C)(C)c7cc(Cl)cc(C#N)c7)cc6)n5)CC4)CC3)CC2)ccc1N(C=O)C1CCC(=O)NC1=O
• InChI: InChI=1S/C51H61ClFN9O4/c1-50(2,39-27-35(31-54)28-40(52)30-39)38-6-8-43(9-7-38)66-32-41-13-20-55-49(56-41)61-25-18-51(53,19-26-61)33-59-21-16-42(17-22-59)60-23-14-36(15-24-60)37-5-10-44(46(29-37)58(3)4)62(34-63)45-11-12-47(64)57-48(45)65/h5-10,13,20,27-30,34,36,42,45H,11-12,14-19,21-26,32-33H2,1-4H3,(H,57,64,65)
• InChIKey: HCPFJNBRFGMAIU-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 138.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	918.56
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[1-[[1-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-4-fluoropiperidin-4-yl]methyl]piperidin-4-yl]piperidin-4-yl]-2-(dimethylamino)phenyl]-N-(2,6-dioxopiperidin-3-yl)formamide?

The IUPAC name of N-[4-[1-[1-[[1-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-4-fluoropiperidin-4-yl]methyl]piperidin-4-yl]piperidin-4-yl]-2-(dimethylamino)phenyl]-N-(2,6-dioxopiperidin-3-yl)formamide (CID 167091292) is N-[4-[1-[1-[[1-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-4-fluoropiperidin-4-yl]methyl]piperidin-4-yl]piperidin-4-yl]-2-(dimethylamino)phenyl]-N-(2,6-dioxopiperidin-3-yl)formamide.

What is the SMILES notation for N-[4-[1-[1-[[1-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-4-fluoropiperidin-4-yl]methyl]piperidin-4-yl]piperidin-4-yl]-2-(dimethylamino)phenyl]-N-(2,6-dioxopiperidin-3-yl)formamide?

The canonical SMILES for N-[4-[1-[1-[[1-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-4-fluoropiperidin-4-yl]methyl]piperidin-4-yl]piperidin-4-yl]-2-(dimethylamino)phenyl]-N-(2,6-dioxopiperidin-3-yl)formamide is CN(C)c1cc(C2CCN(C3CCN(CC4(F)CCN(c5nccc(COc6ccc(C(C)(C)c7cc(Cl)cc(C#N)c7)cc6)n5)CC4)CC3)CC2)ccc1N(C=O)C1CCC(=O)NC1=O.

What is the InChIKey of N-[4-[1-[1-[[1-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-4-fluoropiperidin-4-yl]methyl]piperidin-4-yl]piperidin-4-yl]-2-(dimethylamino)phenyl]-N-(2,6-dioxopiperidin-3-yl)formamide?

The InChIKey is HCPFJNBRFGMAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H61ClFN9O4/c1-50(2,39-27-35(31-54)28-40(52)30-39)38-6-8-43(9-7-38)66-32-41-13-20-55-49(56-41)61-25-18-51(53,19-26-61)33-59-21-16-42(17-22-59)60-23-14-36(15-24-60)37-5-10-44(46(29-37)58(3)4)62(34-63)45-11-12-47(64)57-48(45)65/h5-10,13,20,27-30,34,36,42,45H,11-12,14-19,21-26,32-33H2,1-4H3,(H,57,64,65).

What are the key properties of N-[4-[1-[1-[[1-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-4-fluoropiperidin-4-yl]methyl]piperidin-4-yl]piperidin-4-yl]-2-(dimethylamino)phenyl]-N-(2,6-dioxopiperidin-3-yl)formamide?

N-[4-[1-[1-[[1-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-4-fluoropiperidin-4-yl]methyl]piperidin-4-yl]piperidin-4-yl]-2-(dimethylamino)phenyl]-N-(2,6-dioxopiperidin-3-yl)formamide has a molecular weight of 918.56 g/mol, XLogP of 7.39, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1-[1-[[1-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]-4-fluoropiperidin-4-yl]methyl]piperidin-4-yl]piperidin-4-yl]-2-(dimethylamino)phenyl]-N-(2,6-dioxopiperidin-3-yl)formamide is sourced from PubChem (CID 167091292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).