tert-butyl-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-2-yl]carbamic acid

C26H34F2N8O4 — CID 66839242

About tert-butyl-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-2-yl]carbamic acid

tert-butyl-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-2-yl]carbamic acid (PubChem CID 66839242) has the molecular formula C26H34F2N8O4 and a molecular weight of 560.61 g/mol. Its IUPAC name is tert-butyl-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-2-yl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-2-yl]carbamic acid
• PubChem CID: 66839242
• Molecular Formula: C26H34F2N8O4
• Molecular Weight: 560.61 g/mol
• Exact Mass: 560.27
• IUPAC Name: tert-butyl-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-2-yl]carbamic acid
• SMILES: COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCCCC2N(C(=O)O)C(C)(C)C)n1
• InChI: InChI=1S/C26H34F2N8O4/c1-26(2,3)36(25(37)38)18-10-5-6-11-34(18)23-30-22(33-12-14-40-15-13-33)31-24(32-23)35-16-8-7-9-17(39-4)19(16)29-21(35)20(27)28/h7-9,18,20H,5-6,10-15H2,1-4H3,(H,37,38)
• InChIKey: AZJWLHKACJDVHC-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 121.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.61
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-2-yl]carbamic acid?

The IUPAC name of tert-butyl-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-2-yl]carbamic acid (CID 66839242) is tert-butyl-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-2-yl]carbamic acid.

What is the SMILES notation for tert-butyl-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-2-yl]carbamic acid?

The canonical SMILES for tert-butyl-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-2-yl]carbamic acid is COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCCCC2N(C(=O)O)C(C)(C)C)n1.

What is the InChIKey of tert-butyl-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-2-yl]carbamic acid?

The InChIKey is AZJWLHKACJDVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F2N8O4/c1-26(2,3)36(25(37)38)18-10-5-6-11-34(18)23-30-22(33-12-14-40-15-13-33)31-24(32-23)35-16-8-7-9-17(39-4)19(16)29-21(35)20(27)28/h7-9,18,20H,5-6,10-15H2,1-4H3,(H,37,38).

What are the key properties of tert-butyl-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-2-yl]carbamic acid?

tert-butyl-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-2-yl]carbamic acid has a molecular weight of 560.61 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[1-[4-[2-(difluoromethyl)-4-methoxybenzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-2-yl]carbamic acid is sourced from PubChem (CID 66839242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).