7-chloro-4-[1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1-methylpyrido[2,3-b]pyrazine-2,3-dione

C21H19Cl2F3N4O3 — CID 163381764

About 7-chloro-4-[1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1-methylpyrido[2,3-b]pyrazine-2,3-dione

7-chloro-4-[1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1-methylpyrido[2,3-b]pyrazine-2,3-dione (PubChem CID 163381764) has the molecular formula C21H19Cl2F3N4O3 and a molecular weight of 503.31 g/mol. Its IUPAC name is 7-chloro-4-[1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1-methylpyrido[2,3-b]pyrazine-2,3-dione.

Molecular Properties

• Compound Name: 7-chloro-4-[1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1-methylpyrido[2,3-b]pyrazine-2,3-dione
• PubChem CID: 163381764
• Molecular Formula: C21H19Cl2F3N4O3
• Molecular Weight: 503.31 g/mol
• Exact Mass: 502.08
• IUPAC Name: 7-chloro-4-[1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1-methylpyrido[2,3-b]pyrazine-2,3-dione
• SMILES: Cn1c(=O)c(=O)n(C2CCN(Cc3ccc(OC(F)(F)F)c(Cl)c3)CC2)c2ncc(Cl)cc21
• InChI: InChI=1S/C21H19Cl2F3N4O3/c1-28-16-9-13(22)10-27-18(16)30(20(32)19(28)31)14-4-6-29(7-5-14)11-12-2-3-17(15(23)8-12)33-21(24,25)26/h2-3,8-10,14H,4-7,11H2,1H3
• InChIKey: DPMFXDQJUBSDBA-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 69.36 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.31
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-[1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1-methylpyrido[2,3-b]pyrazine-2,3-dione?

The IUPAC name of 7-chloro-4-[1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1-methylpyrido[2,3-b]pyrazine-2,3-dione (CID 163381764) is 7-chloro-4-[1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1-methylpyrido[2,3-b]pyrazine-2,3-dione.

What is the SMILES notation for 7-chloro-4-[1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1-methylpyrido[2,3-b]pyrazine-2,3-dione?

The canonical SMILES for 7-chloro-4-[1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1-methylpyrido[2,3-b]pyrazine-2,3-dione is Cn1c(=O)c(=O)n(C2CCN(Cc3ccc(OC(F)(F)F)c(Cl)c3)CC2)c2ncc(Cl)cc21.

What is the InChIKey of 7-chloro-4-[1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1-methylpyrido[2,3-b]pyrazine-2,3-dione?

The InChIKey is DPMFXDQJUBSDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2F3N4O3/c1-28-16-9-13(22)10-27-18(16)30(20(32)19(28)31)14-4-6-29(7-5-14)11-12-2-3-17(15(23)8-12)33-21(24,25)26/h2-3,8-10,14H,4-7,11H2,1H3.

What are the key properties of 7-chloro-4-[1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1-methylpyrido[2,3-b]pyrazine-2,3-dione?

7-chloro-4-[1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1-methylpyrido[2,3-b]pyrazine-2,3-dione has a molecular weight of 503.31 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-4-[1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1-methylpyrido[2,3-b]pyrazine-2,3-dione is sourced from PubChem (CID 163381764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).