4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine

C23H30F2N8O4S — CID 46917429

About 4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine

4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine (PubChem CID 46917429) has the molecular formula C23H30F2N8O4S and a molecular weight of 552.61 g/mol. Its IUPAC name is 4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine.

Molecular Properties

• Compound Name: 4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine
• PubChem CID: 46917429
• Molecular Formula: C23H30F2N8O4S
• Molecular Weight: 552.61 g/mol
• Exact Mass: 552.21
• IUPAC Name: 4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine
• SMILES: COc1cccc2c1nc(C(F)F)n2-c1nc(NCC2CCN(S(C)(=O)=O)CC2)nc(N2CCOCC2)n1
• InChI: InChI=1S/C23H30F2N8O4S/c1-36-17-5-3-4-16-18(17)27-20(19(24)25)33(16)23-29-21(28-22(30-23)31-10-12-37-13-11-31)26-14-15-6-8-32(9-7-15)38(2,34)35/h3-5,15,19H,6-14H2,1-2H3,(H,26,28,29,30)
• InChIKey: NQWXKTSVIQGWSJ-UHFFFAOYSA-N
• XLogP: 2.08
• TPSA: 127.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.61
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine?

The IUPAC name of 4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine (CID 46917429) is 4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine.

What is the SMILES notation for 4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine?

The canonical SMILES for 4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine is COc1cccc2c1nc(C(F)F)n2-c1nc(NCC2CCN(S(C)(=O)=O)CC2)nc(N2CCOCC2)n1.

What is the InChIKey of 4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine?

The InChIKey is NQWXKTSVIQGWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F2N8O4S/c1-36-17-5-3-4-16-18(17)27-20(19(24)25)33(16)23-29-21(28-22(30-23)31-10-12-37-13-11-31)26-14-15-6-8-32(9-7-15)38(2,34)35/h3-5,15,19H,6-14H2,1-2H3,(H,26,28,29,30).

What are the key properties of 4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine?

4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine has a molecular weight of 552.61 g/mol, XLogP of 2.08, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-6-morpholin-4-yl-1,3,5-triazin-2-amine is sourced from PubChem (CID 46917429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).