N'-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N,N-dimethyl-N'-(1-methylsulfonylpiperidin-4-yl)propane-1,3-diamine

C26H37F2N9O3S — CID 46917804

About N'-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N,N-dimethyl-N'-(1-methylsulfonylpiperidin-4-yl)propane-1,3-diamine

N'-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N,N-dimethyl-N'-(1-methylsulfonylpiperidin-4-yl)propane-1,3-diamine (PubChem CID 46917804) has the molecular formula C26H37F2N9O3S and a molecular weight of 593.71 g/mol. Its IUPAC name is N'-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N,N-dimethyl-N'-(1-methylsulfonylpiperidin-4-yl)propane-1,3-diamine.

Molecular Properties

• Compound Name: N'-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N,N-dimethyl-N'-(1-methylsulfonylpiperidin-4-yl)propane-1,3-diamine
• PubChem CID: 46917804
• Molecular Formula: C26H37F2N9O3S
• Molecular Weight: 593.71 g/mol
• Exact Mass: 593.27
• IUPAC Name: N'-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N,N-dimethyl-N'-(1-methylsulfonylpiperidin-4-yl)propane-1,3-diamine
• SMILES: CN(C)CCCN(c1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1)C1CCN(S(C)(=O)=O)CC1
• InChI: InChI=1S/C26H37F2N9O3S/c1-33(2)11-6-12-36(19-9-13-35(14-10-19)41(3,38)39)25-30-24(34-15-17-40-18-16-34)31-26(32-25)37-21-8-5-4-7-20(21)29-23(37)22(27)28/h4-5,7-8,19,22H,6,9-18H2,1-3H3
• InChIKey: SRXRWQHGGRQFDV-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 112.82 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.71
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N'-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N,N-dimethyl-N'-(1-methylsulfonylpiperidin-4-yl)propane-1,3-diamine?

The IUPAC name of N'-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N,N-dimethyl-N'-(1-methylsulfonylpiperidin-4-yl)propane-1,3-diamine (CID 46917804) is N'-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N,N-dimethyl-N'-(1-methylsulfonylpiperidin-4-yl)propane-1,3-diamine.

What is the SMILES notation for N'-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N,N-dimethyl-N'-(1-methylsulfonylpiperidin-4-yl)propane-1,3-diamine?

The canonical SMILES for N'-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N,N-dimethyl-N'-(1-methylsulfonylpiperidin-4-yl)propane-1,3-diamine is CN(C)CCCN(c1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1)C1CCN(S(C)(=O)=O)CC1.

What is the InChIKey of N'-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N,N-dimethyl-N'-(1-methylsulfonylpiperidin-4-yl)propane-1,3-diamine?

The InChIKey is SRXRWQHGGRQFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37F2N9O3S/c1-33(2)11-6-12-36(19-9-13-35(14-10-19)41(3,38)39)25-30-24(34-15-17-40-18-16-34)31-26(32-25)37-21-8-5-4-7-20(21)29-23(37)22(27)28/h4-5,7-8,19,22H,6,9-18H2,1-3H3.

What are the key properties of N'-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N,N-dimethyl-N'-(1-methylsulfonylpiperidin-4-yl)propane-1,3-diamine?

N'-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N,N-dimethyl-N'-(1-methylsulfonylpiperidin-4-yl)propane-1,3-diamine has a molecular weight of 593.71 g/mol, XLogP of 2.17, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N,N-dimethyl-N'-(1-methylsulfonylpiperidin-4-yl)propane-1,3-diamine is sourced from PubChem (CID 46917804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).