3-[3-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]azetidine-1-carbonyl]cyclohexan-1-one

C25H28F2N8O3 — CID 149464802

About 3-[3-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]azetidine-1-carbonyl]cyclohexan-1-one

3-[3-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]azetidine-1-carbonyl]cyclohexan-1-one (PubChem CID 149464802) has the molecular formula C25H28F2N8O3 and a molecular weight of 526.55 g/mol. Its IUPAC name is 3-[3-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]azetidine-1-carbonyl]cyclohexan-1-one.

Molecular Properties

• Compound Name: 3-[3-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]azetidine-1-carbonyl]cyclohexan-1-one
• PubChem CID: 149464802
• Molecular Formula: C25H28F2N8O3
• Molecular Weight: 526.55 g/mol
• Exact Mass: 526.23
• IUPAC Name: 3-[3-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]azetidine-1-carbonyl]cyclohexan-1-one
• SMILES: O=C1CCCC(C(=O)N2CC(Nc3nc(N4CCOCC4)nc(-n4c(C(F)F)nc5ccccc54)n3)C2)C1
• InChI: InChI=1S/C25H28F2N8O3/c26-20(27)21-29-18-6-1-2-7-19(18)35(21)25-31-23(30-24(32-25)33-8-10-38-11-9-33)28-16-13-34(14-16)22(37)15-4-3-5-17(36)12-15/h1-2,6-7,15-16,20H,3-5,8-14H2,(H,28,30,31,32)
• InChIKey: ZAFDOOOCXVDJSE-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 118.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.55
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]azetidine-1-carbonyl]cyclohexan-1-one?

The IUPAC name of 3-[3-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]azetidine-1-carbonyl]cyclohexan-1-one (CID 149464802) is 3-[3-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]azetidine-1-carbonyl]cyclohexan-1-one.

What is the SMILES notation for 3-[3-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]azetidine-1-carbonyl]cyclohexan-1-one?

The canonical SMILES for 3-[3-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]azetidine-1-carbonyl]cyclohexan-1-one is O=C1CCCC(C(=O)N2CC(Nc3nc(N4CCOCC4)nc(-n4c(C(F)F)nc5ccccc54)n3)C2)C1.

What is the InChIKey of 3-[3-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]azetidine-1-carbonyl]cyclohexan-1-one?

The InChIKey is ZAFDOOOCXVDJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N8O3/c26-20(27)21-29-18-6-1-2-7-19(18)35(21)25-31-23(30-24(32-25)33-8-10-38-11-9-33)28-16-13-34(14-16)22(37)15-4-3-5-17(36)12-15/h1-2,6-7,15-16,20H,3-5,8-14H2,(H,28,30,31,32).

What are the key properties of 3-[3-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]azetidine-1-carbonyl]cyclohexan-1-one?

3-[3-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]azetidine-1-carbonyl]cyclohexan-1-one has a molecular weight of 526.55 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]azetidine-1-carbonyl]cyclohexan-1-one is sourced from PubChem (CID 149464802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).