4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-(1-methylsulfonylpiperidin-4-yl)phenyl]propan-2-yl]-6-morpholin-2-yl-1,3,5-triazin-2-amine

C31H38F2N8O3S — CID 175062497

IUPAC4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-(1-methylsulfonylpiperidin-4-yl)phenyl]propan-2-yl]-6-morpholin-2-yl-1,3,5-triazin-2-amine
SMILESCC(C)(Cc1ccccc1C1CCN(S(C)(=O)=O)CC1)Nc1nc(C2CNCCO2)nc(-n2c(C(F)F)nc3ccccc32)n1
InChIInChI=1S/C31H38F2N8O3S/c1-31(2,18-21-8-4-5-9-22(21)20-12-15-40(16-13-20)45(3,42)43)39-29-36-27(25-19-34-14-17-44-25)37-30(38-29)41-24-11-7-6-10-23(24)35-28(41)26(32)33/h4-11,20,25-26,34H,12-19H2,1-3H3,(H,36,37,38,39)
InChIKeyUCLIAGMFSTYSEN-UHFFFAOYSA-N
MW640.76 g/mol
LogP4.38
Rot. Bonds9

About 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-(1-methylsulfonylpiperidin-4-yl)phenyl]propan-2-yl]-6-morpholin-2-yl-1,3,5-triazin-2-amine

4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-(1-methylsulfonylpiperidin-4-yl)phenyl]propan-2-yl]-6-morpholin-2-yl-1,3,5-triazin-2-amine (PubChem CID 175062497) has the molecular formula C31H38F2N8O3S and a molecular weight of 640.76 g/mol. Its IUPAC name is 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-(1-methylsulfonylpiperidin-4-yl)phenyl]propan-2-yl]-6-morpholin-2-yl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-(1-methylsulfonylpiperidin-4-yl)phenyl]propan-2-yl]-6-morpholin-2-yl-1,3,5-triazin-2-amine
PubChem CID175062497
Molecular FormulaC31H38F2N8O3S
Molecular Weight640.76 g/mol
Exact Mass640.28
IUPAC Name4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-(1-methylsulfonylpiperidin-4-yl)phenyl]propan-2-yl]-6-morpholin-2-yl-1,3,5-triazin-2-amine
SMILESCC(C)(Cc1ccccc1C1CCN(S(C)(=O)=O)CC1)Nc1nc(C2CNCCO2)nc(-n2c(C(F)F)nc3ccccc32)n1
InChIInChI=1S/C31H38F2N8O3S/c1-31(2,18-21-8-4-5-9-22(21)20-12-15-40(16-13-20)45(3,42)43)39-29-36-27(25-19-34-14-17-44-25)37-30(38-29)41-24-11-7-6-10-23(24)35-28(41)26(32)33/h4-11,20,25-26,34H,12-19H2,1-3H3,(H,36,37,38,39)
InChIKeyUCLIAGMFSTYSEN-UHFFFAOYSA-N
XLogP4.38
TPSA127.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.76
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-(1-methylsulfonylpiperidin-4-yl)phenyl]propan-2-yl]-6-morpholin-2-yl-1,3,5-triazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-(1-methylsulfonylpiperidin-4-yl)phenyl]propan-2-yl]-6-morpholin-2-yl-1,3,5-triazin-2-amine?
The IUPAC name of 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-(1-methylsulfonylpiperidin-4-yl)phenyl]propan-2-yl]-6-morpholin-2-yl-1,3,5-triazin-2-amine (CID 175062497) is 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-(1-methylsulfonylpiperidin-4-yl)phenyl]propan-2-yl]-6-morpholin-2-yl-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-(1-methylsulfonylpiperidin-4-yl)phenyl]propan-2-yl]-6-morpholin-2-yl-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-(1-methylsulfonylpiperidin-4-yl)phenyl]propan-2-yl]-6-morpholin-2-yl-1,3,5-triazin-2-amine is CC(C)(Cc1ccccc1C1CCN(S(C)(=O)=O)CC1)Nc1nc(C2CNCCO2)nc(-n2c(C(F)F)nc3ccccc32)n1.
What is the InChIKey of 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-(1-methylsulfonylpiperidin-4-yl)phenyl]propan-2-yl]-6-morpholin-2-yl-1,3,5-triazin-2-amine?
The InChIKey is UCLIAGMFSTYSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F2N8O3S/c1-31(2,18-21-8-4-5-9-22(21)20-12-15-40(16-13-20)45(3,42)43)39-29-36-27(25-19-34-14-17-44-25)37-30(38-29)41-24-11-7-6-10-23(24)35-28(41)26(32)33/h4-11,20,25-26,34H,12-19H2,1-3H3,(H,36,37,38,39).
What are the key properties of 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-(1-methylsulfonylpiperidin-4-yl)phenyl]propan-2-yl]-6-morpholin-2-yl-1,3,5-triazin-2-amine?
4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-(1-methylsulfonylpiperidin-4-yl)phenyl]propan-2-yl]-6-morpholin-2-yl-1,3,5-triazin-2-amine has a molecular weight of 640.76 g/mol, XLogP of 4.38, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-[2-(1-methylsulfonylpiperidin-4-yl)phenyl]propan-2-yl]-6-morpholin-2-yl-1,3,5-triazin-2-amine is sourced from PubChem (CID 175062497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).