N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]amino]acetamide

C30H29F3N8O4 — CID 153385177

About N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]amino]acetamide

N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]amino]acetamide (PubChem CID 153385177) has the molecular formula C30H29F3N8O4 and a molecular weight of 622.61 g/mol. Its IUPAC name is N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]amino]acetamide.

Molecular Properties

• Compound Name: N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]amino]acetamide
• PubChem CID: 153385177
• Molecular Formula: C30H29F3N8O4
• Molecular Weight: 622.61 g/mol
• Exact Mass: 622.23
• IUPAC Name: N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]amino]acetamide
• SMILES: O=C1CCC(N2Cc3c(NC(=O)CNc4ccnc(N5CCN(c6cccc(C(F)(F)F)c6)CC5)n4)cccc3C2=O)C(=O)N1
• InChI: InChI=1S/C30H29F3N8O4/c31-30(32,33)18-3-1-4-19(15-18)39-11-13-40(14-12-39)29-34-10-9-24(37-29)35-16-26(43)36-22-6-2-5-20-21(22)17-41(28(20)45)23-7-8-25(42)38-27(23)44/h1-6,9-10,15,23H,7-8,11-14,16-17H2,(H,36,43)(H,34,35,37)(H,38,42,44)
• InChIKey: DUXOGWVIPNJZCP-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 139.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.61
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]amino]acetamide?

The IUPAC name of N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]amino]acetamide (CID 153385177) is N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]amino]acetamide.

What is the SMILES notation for N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]amino]acetamide?

The canonical SMILES for N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]amino]acetamide is O=C1CCC(N2Cc3c(NC(=O)CNc4ccnc(N5CCN(c6cccc(C(F)(F)F)c6)CC5)n4)cccc3C2=O)C(=O)N1.

What is the InChIKey of N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]amino]acetamide?

The InChIKey is DUXOGWVIPNJZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N8O4/c31-30(32,33)18-3-1-4-19(15-18)39-11-13-40(14-12-39)29-34-10-9-24(37-29)35-16-26(43)36-22-6-2-5-20-21(22)17-41(28(20)45)23-7-8-25(42)38-27(23)44/h1-6,9-10,15,23H,7-8,11-14,16-17H2,(H,36,43)(H,34,35,37)(H,38,42,44).

What are the key properties of N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]amino]acetamide?

N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]amino]acetamide has a molecular weight of 622.61 g/mol, XLogP of 2.63, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]amino]acetamide is sourced from PubChem (CID 153385177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).