N-[4-amino-5-[[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-4-yl]iminomethyl]-2-(2-hydroxypropan-2-yl)phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide

C41H46F3N9O6 — CID 170190838

About N-[4-amino-5-[[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-4-yl]iminomethyl]-2-(2-hydroxypropan-2-yl)phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[4-amino-5-[[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-4-yl]iminomethyl]-2-(2-hydroxypropan-2-yl)phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 170190838) has the molecular formula C41H46F3N9O6 and a molecular weight of 817.87 g/mol. Its IUPAC name is N-[4-amino-5-[[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-4-yl]iminomethyl]-2-(2-hydroxypropan-2-yl)phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-amino-5-[[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-4-yl]iminomethyl]-2-(2-hydroxypropan-2-yl)phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide
• PubChem CID: 170190838
• Molecular Formula: C41H46F3N9O6
• Molecular Weight: 817.87 g/mol
• Exact Mass: 817.35
• IUPAC Name: N-[4-amino-5-[[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-4-yl]iminomethyl]-2-(2-hydroxypropan-2-yl)phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide
• SMILES: CC(C)(O)c1cc(N)c(/C=N/C2CCN(CCN3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)cc1NC(=O)c1cccc(C(F)(F)F)n1
• InChI: InChI=1S/C41H46F3N9O6/c1-40(2,59)29-22-30(45)24(20-32(29)48-36(55)31-4-3-5-34(47-31)41(42,43)44)23-46-25-10-12-50(13-11-25)14-15-51-16-18-52(19-17-51)26-6-7-27-28(21-26)39(58)53(38(27)57)33-8-9-35(54)49-37(33)56/h3-7,20-23,25,33,59H,8-19,45H2,1-2H3,(H,48,55)(H,49,54,56)/b46-23+
• InChIKey: UOZQICXROZDZFX-ZBIWZBSJSA-N
• XLogP: 3.27
• TPSA: 193.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.87
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-5-[[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-4-yl]iminomethyl]-2-(2-hydroxypropan-2-yl)phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The IUPAC name of N-[4-amino-5-[[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-4-yl]iminomethyl]-2-(2-hydroxypropan-2-yl)phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 170190838) is N-[4-amino-5-[[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-4-yl]iminomethyl]-2-(2-hydroxypropan-2-yl)phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide.

What is the SMILES notation for N-[4-amino-5-[[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-4-yl]iminomethyl]-2-(2-hydroxypropan-2-yl)phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The canonical SMILES for N-[4-amino-5-[[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-4-yl]iminomethyl]-2-(2-hydroxypropan-2-yl)phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide is CC(C)(O)c1cc(N)c(/C=N/C2CCN(CCN3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)cc1NC(=O)c1cccc(C(F)(F)F)n1.

What is the InChIKey of N-[4-amino-5-[[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-4-yl]iminomethyl]-2-(2-hydroxypropan-2-yl)phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The InChIKey is UOZQICXROZDZFX-ZBIWZBSJSA-N. The full InChI is InChI=1S/C41H46F3N9O6/c1-40(2,59)29-22-30(45)24(20-32(29)48-36(55)31-4-3-5-34(47-31)41(42,43)44)23-46-25-10-12-50(13-11-25)14-15-51-16-18-52(19-17-51)26-6-7-27-28(21-26)39(58)53(38(27)57)33-8-9-35(54)49-37(33)56/h3-7,20-23,25,33,59H,8-19,45H2,1-2H3,(H,48,55)(H,49,54,56)/b46-23+.

What are the key properties of N-[4-amino-5-[[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-4-yl]iminomethyl]-2-(2-hydroxypropan-2-yl)phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide?

N-[4-amino-5-[[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-4-yl]iminomethyl]-2-(2-hydroxypropan-2-yl)phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 817.87 g/mol, XLogP of 3.27, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-amino-5-[[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-4-yl]iminomethyl]-2-(2-hydroxypropan-2-yl)phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 170190838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).