4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-(4-pyridin-3-ylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]morpholine

C25H27F2N9O4S — CID 46917286

About 4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-(4-pyridin-3-ylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]morpholine

4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-(4-pyridin-3-ylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]morpholine (PubChem CID 46917286) has the molecular formula C25H27F2N9O4S and a molecular weight of 587.61 g/mol. Its IUPAC name is 4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-(4-pyridin-3-ylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]morpholine.

Molecular Properties

• Compound Name: 4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-(4-pyridin-3-ylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]morpholine
• PubChem CID: 46917286
• Molecular Formula: C25H27F2N9O4S
• Molecular Weight: 587.61 g/mol
• Exact Mass: 587.19
• IUPAC Name: 4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-(4-pyridin-3-ylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]morpholine
• SMILES: COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(S(=O)(=O)c3cccnc3)CC2)n1
• InChI: InChI=1S/C25H27F2N9O4S/c1-39-19-6-2-5-18-20(19)29-22(21(26)27)36(18)25-31-23(30-24(32-25)34-12-14-40-15-13-34)33-8-10-35(11-9-33)41(37,38)17-4-3-7-28-16-17/h2-7,16,21H,8-15H2,1H3
• InChIKey: ZMYJVHQJGFULQH-UHFFFAOYSA-N
• XLogP: 1.90
• TPSA: 131.70 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.61
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-(4-pyridin-3-ylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]morpholine (CID 46917286) is 4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-(4-pyridin-3-ylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]morpholine.

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

The canonical SMILES for 4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-(4-pyridin-3-ylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]morpholine is COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(S(=O)(=O)c3cccnc3)CC2)n1.

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

The InChIKey is ZMYJVHQJGFULQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N9O4S/c1-39-19-6-2-5-18-20(19)29-22(21(26)27)36(18)25-31-23(30-24(32-25)34-12-14-40-15-13-34)33-8-10-35(11-9-33)41(37,38)17-4-3-7-28-16-17/h2-7,16,21H,8-15H2,1H3.

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

4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-(4-pyridin-3-ylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]morpholine has a molecular weight of 587.61 g/mol, XLogP of 1.90, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-(4-pyridin-3-ylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]morpholine is sourced from PubChem (CID 46917286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).