1-[4-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]cyclohexyl]butan-2-one

C25H31F2N7O2 — CID 159700704

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

1-[4-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]cyclohexyl]butan-2-one (PubChem CID 159700704) has the molecular formula C25H31F2N7O2 and a molecular weight of 499.57 g/mol. Its IUPAC name is 1-[4-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]cyclohexyl]butan-2-one.

Molecular Properties

• Compound Name: 1-[4-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]cyclohexyl]butan-2-one
• PubChem CID: 159700704
• Molecular Formula: C25H31F2N7O2
• Molecular Weight: 499.57 g/mol
• Exact Mass: 499.25
• IUPAC Name: 1-[4-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]cyclohexyl]butan-2-one
• SMILES: CCC(=O)CC1CCC(Nc2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
• InChI: InChI=1S/C25H31F2N7O2/c1-2-18(35)15-16-7-9-17(10-8-16)28-23-30-24(33-11-13-36-14-12-33)32-25(31-23)34-20-6-4-3-5-19(20)29-22(34)21(26)27/h3-6,16-17,21H,2,7-15H2,1H3,(H,28,30,31,32)
• InChIKey: MXOUQXFZICRRTG-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 98.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.57
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[4-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]cyclohexyl]butan-2-one (CID 159700704) is 1-[4-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]cyclohexyl]butan-2-one.

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

The canonical SMILES for 1-[4-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]cyclohexyl]butan-2-one is CCC(=O)CC1CCC(Nc2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1.

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

The InChIKey is MXOUQXFZICRRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N7O2/c1-2-18(35)15-16-7-9-17(10-8-16)28-23-30-24(33-11-13-36-14-12-33)32-25(31-23)34-20-6-4-3-5-19(20)29-22(34)21(26)27/h3-6,16-17,21H,2,7-15H2,1H3,(H,28,30,31,32).

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

1-[4-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]cyclohexyl]butan-2-one has a molecular weight of 499.57 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]cyclohexyl]butan-2-one is sourced from PubChem (CID 159700704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).