2-[[2-[4-[1-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]piperidin-4-yl]-5-methyl-2-propan-2-yloxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide

C49H56F3N9O8 — CID 149323508

About 2-[[2-[4-[1-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]piperidin-4-yl]-5-methyl-2-propan-2-yloxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide

2-[[2-[4-[1-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]piperidin-4-yl]-5-methyl-2-propan-2-yloxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 149323508) has the molecular formula C49H56F3N9O8 and a molecular weight of 956.04 g/mol. Its IUPAC name is 2-[[2-[4-[1-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]piperidin-4-yl]-5-methyl-2-propan-2-yloxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

• Compound Name: 2-[[2-[4-[1-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]piperidin-4-yl]-5-methyl-2-propan-2-yloxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide
• PubChem CID: 149323508
• Molecular Formula: C49H56F3N9O8
• Molecular Weight: 956.04 g/mol
• Exact Mass: 955.42
• IUPAC Name: 2-[[2-[4-[1-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]piperidin-4-yl]-5-methyl-2-propan-2-yloxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide
• SMILES: CNC(=O)c1ccccc1Nc1nc(Nc2cc(C)c(C3CCN(CCCCCCNC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2OC(C)C)ncc1C(F)(F)F
• InChI: InChI=1S/C49H56F3N9O8/c1-28(2)69-39-25-33(29(3)24-36(39)57-48-55-26-34(49(50,51)52)43(59-48)56-35-14-8-7-12-31(35)44(64)53-4)30-18-22-60(23-19-30)21-10-6-5-9-20-54-41(63)27-68-38-15-11-13-32-42(38)47(67)61(46(32)66)37-16-17-40(62)58-45(37)65/h7-8,11-15,24-26,28,30,37H,5-6,9-10,16-23,27H2,1-4H3,(H,53,64)(H,54,63)(H,58,62,65)(H2,55,56,57,59)
• InChIKey: YAXQFYMXPXWFFF-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 213.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	956.04
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[1-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]piperidin-4-yl]-5-methyl-2-propan-2-yloxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide?

The IUPAC name of 2-[[2-[4-[1-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]piperidin-4-yl]-5-methyl-2-propan-2-yloxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide (CID 149323508) is 2-[[2-[4-[1-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]piperidin-4-yl]-5-methyl-2-propan-2-yloxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide.

What is the SMILES notation for 2-[[2-[4-[1-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]piperidin-4-yl]-5-methyl-2-propan-2-yloxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide?

The canonical SMILES for 2-[[2-[4-[1-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]piperidin-4-yl]-5-methyl-2-propan-2-yloxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide is CNC(=O)c1ccccc1Nc1nc(Nc2cc(C)c(C3CCN(CCCCCCNC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2OC(C)C)ncc1C(F)(F)F.

What is the InChIKey of 2-[[2-[4-[1-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]piperidin-4-yl]-5-methyl-2-propan-2-yloxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide?

The InChIKey is YAXQFYMXPXWFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H56F3N9O8/c1-28(2)69-39-25-33(29(3)24-36(39)57-48-55-26-34(49(50,51)52)43(59-48)56-35-14-8-7-12-31(35)44(64)53-4)30-18-22-60(23-19-30)21-10-6-5-9-20-54-41(63)27-68-38-15-11-13-32-42(38)47(67)61(46(32)66)37-16-17-40(62)58-45(37)65/h7-8,11-15,24-26,28,30,37H,5-6,9-10,16-23,27H2,1-4H3,(H,53,64)(H,54,63)(H,58,62,65)(H2,55,56,57,59).

What are the key properties of 2-[[2-[4-[1-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]piperidin-4-yl]-5-methyl-2-propan-2-yloxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide?

2-[[2-[4-[1-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]piperidin-4-yl]-5-methyl-2-propan-2-yloxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 956.04 g/mol, XLogP of 6.77, 19 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[4-[1-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexyl]piperidin-4-yl]-5-methyl-2-propan-2-yloxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 149323508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).