(2E)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2-methoxyimino-3-[4-(trifluoromethoxy)phenyl]propanamide

C25H23F3N4O6 — CID 172624793

About (2E)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2-methoxyimino-3-[4-(trifluoromethoxy)phenyl]propanamide

(2E)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2-methoxyimino-3-[4-(trifluoromethoxy)phenyl]propanamide (PubChem CID 172624793) has the molecular formula C25H23F3N4O6 and a molecular weight of 532.48 g/mol. Its IUPAC name is (2E)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2-methoxyimino-3-[4-(trifluoromethoxy)phenyl]propanamide.

Molecular Properties

• Compound Name: (2E)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2-methoxyimino-3-[4-(trifluoromethoxy)phenyl]propanamide
• PubChem CID: 172624793
• Molecular Formula: C25H23F3N4O6
• Molecular Weight: 532.48 g/mol
• Exact Mass: 532.16
• IUPAC Name: (2E)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2-methoxyimino-3-[4-(trifluoromethoxy)phenyl]propanamide
• SMILES: CO/N=C(\Cc1ccc(OC(F)(F)F)cc1)C(=O)NCc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C25H23F3N4O6/c1-37-31-19(11-14-2-5-17(6-3-14)38-25(26,27)28)22(34)29-12-15-4-7-18-16(10-15)13-32(24(18)36)20-8-9-21(33)30-23(20)35/h2-7,10,20H,8-9,11-13H2,1H3,(H,29,34)(H,30,33,35)/b31-19+
• InChIKey: YBVYIEYCCXRRIL-ZCTHSVRISA-N
• XLogP: 2.21
• TPSA: 126.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.48
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2-methoxyimino-3-[4-(trifluoromethoxy)phenyl]propanamide?

The IUPAC name of (2E)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2-methoxyimino-3-[4-(trifluoromethoxy)phenyl]propanamide (CID 172624793) is (2E)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2-methoxyimino-3-[4-(trifluoromethoxy)phenyl]propanamide.

What is the SMILES notation for (2E)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2-methoxyimino-3-[4-(trifluoromethoxy)phenyl]propanamide?

The canonical SMILES for (2E)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2-methoxyimino-3-[4-(trifluoromethoxy)phenyl]propanamide is CO/N=C(\Cc1ccc(OC(F)(F)F)cc1)C(=O)NCc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O.

What is the InChIKey of (2E)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2-methoxyimino-3-[4-(trifluoromethoxy)phenyl]propanamide?

The InChIKey is YBVYIEYCCXRRIL-ZCTHSVRISA-N. The full InChI is InChI=1S/C25H23F3N4O6/c1-37-31-19(11-14-2-5-17(6-3-14)38-25(26,27)28)22(34)29-12-15-4-7-18-16(10-15)13-32(24(18)36)20-8-9-21(33)30-23(20)35/h2-7,10,20H,8-9,11-13H2,1H3,(H,29,34)(H,30,33,35)/b31-19+.

What are the key properties of (2E)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2-methoxyimino-3-[4-(trifluoromethoxy)phenyl]propanamide?

(2E)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2-methoxyimino-3-[4-(trifluoromethoxy)phenyl]propanamide has a molecular weight of 532.48 g/mol, XLogP of 2.21, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-2-methoxyimino-3-[4-(trifluoromethoxy)phenyl]propanamide is sourced from PubChem (CID 172624793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).