4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-[(3R)-3-(methylsulfonylmethyl)piperidin-1-yl]-1,3,5-triazin-2-yl]morpholine

C23H29F2N7O4S — CID 159534428

About 4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-[(3R)-3-(methylsulfonylmethyl)piperidin-1-yl]-1,3,5-triazin-2-yl]morpholine

4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-[(3R)-3-(methylsulfonylmethyl)piperidin-1-yl]-1,3,5-triazin-2-yl]morpholine (PubChem CID 159534428) has the molecular formula C23H29F2N7O4S and a molecular weight of 537.59 g/mol. Its IUPAC name is 4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-[(3R)-3-(methylsulfonylmethyl)piperidin-1-yl]-1,3,5-triazin-2-yl]morpholine.

Molecular Properties

• Compound Name: 4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-[(3R)-3-(methylsulfonylmethyl)piperidin-1-yl]-1,3,5-triazin-2-yl]morpholine
• PubChem CID: 159534428
• Molecular Formula: C23H29F2N7O4S
• Molecular Weight: 537.59 g/mol
• Exact Mass: 537.20
• IUPAC Name: 4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-[(3R)-3-(methylsulfonylmethyl)piperidin-1-yl]-1,3,5-triazin-2-yl]morpholine
• SMILES: COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCC[C@@H](CS(C)(=O)=O)C2)n1
• InChI: InChI=1S/C23H29F2N7O4S/c1-35-17-7-3-6-16-18(17)26-20(19(24)25)32(16)23-28-21(30-9-11-36-12-10-30)27-22(29-23)31-8-4-5-15(13-31)14-37(2,33)34/h3,6-7,15,19H,4-5,8-14H2,1-2H3/t15-/m1/s1
• InChIKey: MDKIIAFIBJLDIM-OAHLLOKOSA-N
• XLogP: 2.25
• TPSA: 115.57 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.59
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-[(3R)-3-(methylsulfonylmethyl)piperidin-1-yl]-1,3,5-triazin-2-yl]morpholine (CID 159534428) is 4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-[(3R)-3-(methylsulfonylmethyl)piperidin-1-yl]-1,3,5-triazin-2-yl]morpholine.

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

The canonical SMILES for 4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-[(3R)-3-(methylsulfonylmethyl)piperidin-1-yl]-1,3,5-triazin-2-yl]morpholine is COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCC[C@@H](CS(C)(=O)=O)C2)n1.

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

The InChIKey is MDKIIAFIBJLDIM-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H29F2N7O4S/c1-35-17-7-3-6-16-18(17)26-20(19(24)25)32(16)23-28-21(30-9-11-36-12-10-30)27-22(29-23)31-8-4-5-15(13-31)14-37(2,33)34/h3,6-7,15,19H,4-5,8-14H2,1-2H3/t15-/m1/s1.

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

4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-[(3R)-3-(methylsulfonylmethyl)piperidin-1-yl]-1,3,5-triazin-2-yl]morpholine has a molecular weight of 537.59 g/mol, XLogP of 2.25, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-[(3R)-3-(methylsulfonylmethyl)piperidin-1-yl]-1,3,5-triazin-2-yl]morpholine is sourced from PubChem (CID 159534428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).