4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-(4-ethylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]morpholine

C21H26F2N8O3S — CID 54577773

About 4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-(4-ethylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]morpholine

4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-(4-ethylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]morpholine (PubChem CID 54577773) has the molecular formula C21H26F2N8O3S and a molecular weight of 508.56 g/mol. Its IUPAC name is 4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-(4-ethylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]morpholine.

Molecular Properties

• Compound Name: 4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-(4-ethylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]morpholine
• PubChem CID: 54577773
• Molecular Formula: C21H26F2N8O3S
• Molecular Weight: 508.56 g/mol
• Exact Mass: 508.18
• IUPAC Name: 4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-(4-ethylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]morpholine
• SMILES: CCS(=O)(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
• InChI: InChI=1S/C21H26F2N8O3S/c1-2-35(32,33)30-9-7-28(8-10-30)19-25-20(29-11-13-34-14-12-29)27-21(26-19)31-16-6-4-3-5-15(16)24-18(31)17(22)23/h3-6,17H,2,7-14H2,1H3
• InChIKey: MRITZFWHZXSXGL-UHFFFAOYSA-N
• XLogP: 1.46
• TPSA: 109.58 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.56
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-(4-ethylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]morpholine?

The IUPAC name of 4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-(4-ethylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]morpholine (CID 54577773) is 4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-(4-ethylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]morpholine.

What is the SMILES notation for 4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-(4-ethylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]morpholine?

The canonical SMILES for 4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-(4-ethylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]morpholine is CCS(=O)(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1.

What is the InChIKey of 4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-(4-ethylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]morpholine?

The InChIKey is MRITZFWHZXSXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N8O3S/c1-2-35(32,33)30-9-7-28(8-10-30)19-25-20(29-11-13-34-14-12-29)27-21(26-19)31-16-6-4-3-5-15(16)24-18(31)17(22)23/h3-6,17H,2,7-14H2,1H3.

What are the key properties of 4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-(4-ethylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]morpholine?

4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-(4-ethylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]morpholine has a molecular weight of 508.56 g/mol, XLogP of 1.46, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-(4-ethylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]morpholine is sourced from PubChem (CID 54577773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).