N-[[3-chloro-4-(2,6-dioxopiperidin-3-yl)-5-fluorophenyl]methyl]-2-methyl-2-[5-(trifluoromethoxy)pyrazin-2-yl]propanamide

C21H19ClF4N4O4 — CID 176846778

About N-[[3-chloro-4-(2,6-dioxopiperidin-3-yl)-5-fluorophenyl]methyl]-2-methyl-2-[5-(trifluoromethoxy)pyrazin-2-yl]propanamide

N-[[3-chloro-4-(2,6-dioxopiperidin-3-yl)-5-fluorophenyl]methyl]-2-methyl-2-[5-(trifluoromethoxy)pyrazin-2-yl]propanamide (PubChem CID 176846778) has the molecular formula C21H19ClF4N4O4 and a molecular weight of 502.85 g/mol. Its IUPAC name is N-[[3-chloro-4-(2,6-dioxopiperidin-3-yl)-5-fluorophenyl]methyl]-2-methyl-2-[5-(trifluoromethoxy)pyrazin-2-yl]propanamide.

Molecular Properties

• Compound Name: N-[[3-chloro-4-(2,6-dioxopiperidin-3-yl)-5-fluorophenyl]methyl]-2-methyl-2-[5-(trifluoromethoxy)pyrazin-2-yl]propanamide
• PubChem CID: 176846778
• Molecular Formula: C21H19ClF4N4O4
• Molecular Weight: 502.85 g/mol
• Exact Mass: 502.10
• IUPAC Name: N-[[3-chloro-4-(2,6-dioxopiperidin-3-yl)-5-fluorophenyl]methyl]-2-methyl-2-[5-(trifluoromethoxy)pyrazin-2-yl]propanamide
• SMILES: CC(C)(C(=O)NCc1cc(F)c(C2CCC(=O)NC2=O)c(Cl)c1)c1cnc(OC(F)(F)F)cn1
• InChI: InChI=1S/C21H19ClF4N4O4/c1-20(2,14-8-28-16(9-27-14)34-21(24,25)26)19(33)29-7-10-5-12(22)17(13(23)6-10)11-3-4-15(31)30-18(11)32/h5-6,8-9,11H,3-4,7H2,1-2H3,(H,29,33)(H,30,31,32)
• InChIKey: KITWYRAPQFMWRX-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 110.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.85
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-(2,6-dioxopiperidin-3-yl)-5-fluorophenyl]methyl]-2-methyl-2-[5-(trifluoromethoxy)pyrazin-2-yl]propanamide?

The IUPAC name of N-[[3-chloro-4-(2,6-dioxopiperidin-3-yl)-5-fluorophenyl]methyl]-2-methyl-2-[5-(trifluoromethoxy)pyrazin-2-yl]propanamide (CID 176846778) is N-[[3-chloro-4-(2,6-dioxopiperidin-3-yl)-5-fluorophenyl]methyl]-2-methyl-2-[5-(trifluoromethoxy)pyrazin-2-yl]propanamide.

What is the SMILES notation for N-[[3-chloro-4-(2,6-dioxopiperidin-3-yl)-5-fluorophenyl]methyl]-2-methyl-2-[5-(trifluoromethoxy)pyrazin-2-yl]propanamide?

The canonical SMILES for N-[[3-chloro-4-(2,6-dioxopiperidin-3-yl)-5-fluorophenyl]methyl]-2-methyl-2-[5-(trifluoromethoxy)pyrazin-2-yl]propanamide is CC(C)(C(=O)NCc1cc(F)c(C2CCC(=O)NC2=O)c(Cl)c1)c1cnc(OC(F)(F)F)cn1.

What is the InChIKey of N-[[3-chloro-4-(2,6-dioxopiperidin-3-yl)-5-fluorophenyl]methyl]-2-methyl-2-[5-(trifluoromethoxy)pyrazin-2-yl]propanamide?

The InChIKey is KITWYRAPQFMWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF4N4O4/c1-20(2,14-8-28-16(9-27-14)34-21(24,25)26)19(33)29-7-10-5-12(22)17(13(23)6-10)11-3-4-15(31)30-18(11)32/h5-6,8-9,11H,3-4,7H2,1-2H3,(H,29,33)(H,30,31,32).

What are the key properties of N-[[3-chloro-4-(2,6-dioxopiperidin-3-yl)-5-fluorophenyl]methyl]-2-methyl-2-[5-(trifluoromethoxy)pyrazin-2-yl]propanamide?

N-[[3-chloro-4-(2,6-dioxopiperidin-3-yl)-5-fluorophenyl]methyl]-2-methyl-2-[5-(trifluoromethoxy)pyrazin-2-yl]propanamide has a molecular weight of 502.85 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-chloro-4-(2,6-dioxopiperidin-3-yl)-5-fluorophenyl]methyl]-2-methyl-2-[5-(trifluoromethoxy)pyrazin-2-yl]propanamide is sourced from PubChem (CID 176846778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).