2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-N-methylbenzimidazole-4-carboxamide

C21H24F2N8O3 — CID 56595551

IUPAC2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-N-methylbenzimidazole-4-carboxamide
SMILESCNC(=O)c1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIInChI=1S/C21H24F2N8O3/c1-24-18(32)13-3-2-4-14-15(13)25-17(16(22)23)31(14)21-27-19(29-5-9-33-10-6-29)26-20(28-21)30-7-11-34-12-8-30/h2-4,16H,5-12H2,1H3,(H,24,32)
InChIKeyBFDFCPSCYMWBHG-UHFFFAOYSA-N
MW474.47 g/mol
LogP1.18
Rot. Bonds5

About 2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-N-methylbenzimidazole-4-carboxamide

2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-N-methylbenzimidazole-4-carboxamide (PubChem CID 56595551) has the molecular formula C21H24F2N8O3 and a molecular weight of 474.47 g/mol. Its IUPAC name is 2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-N-methylbenzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-N-methylbenzimidazole-4-carboxamide
PubChem CID56595551
Molecular FormulaC21H24F2N8O3
Molecular Weight474.47 g/mol
Exact Mass474.19
IUPAC Name2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-N-methylbenzimidazole-4-carboxamide
SMILESCNC(=O)c1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1
InChIInChI=1S/C21H24F2N8O3/c1-24-18(32)13-3-2-4-14-15(13)25-17(16(22)23)31(14)21-27-19(29-5-9-33-10-6-29)26-20(28-21)30-7-11-34-12-8-30/h2-4,16H,5-12H2,1H3,(H,24,32)
InChIKeyBFDFCPSCYMWBHG-UHFFFAOYSA-N
XLogP1.18
TPSA110.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.47
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-N-methylbenzimidazole-4-carboxamide?
The IUPAC name of 2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-N-methylbenzimidazole-4-carboxamide (CID 56595551) is 2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-N-methylbenzimidazole-4-carboxamide.
What is the SMILES notation for 2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-N-methylbenzimidazole-4-carboxamide?
The canonical SMILES for 2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-N-methylbenzimidazole-4-carboxamide is CNC(=O)c1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCOCC2)n1.
What is the InChIKey of 2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-N-methylbenzimidazole-4-carboxamide?
The InChIKey is BFDFCPSCYMWBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N8O3/c1-24-18(32)13-3-2-4-14-15(13)25-17(16(22)23)31(14)21-27-19(29-5-9-33-10-6-29)26-20(28-21)30-7-11-34-12-8-30/h2-4,16H,5-12H2,1H3,(H,24,32).
What are the key properties of 2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-N-methylbenzimidazole-4-carboxamide?
2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-N-methylbenzimidazole-4-carboxamide has a molecular weight of 474.47 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-N-methylbenzimidazole-4-carboxamide is sourced from PubChem (CID 56595551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).