1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-(2,3-dimethylmorpholin-4-yl)-1,3,5-triazin-2-yl]piperazin-1-yl]-2-methoxyethanone

C24H30F2N8O3 — CID 57494259

IUPAC1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-(2,3-dimethylmorpholin-4-yl)-1,3,5-triazin-2-yl]piperazin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCN(c2nc(N3CCOC(C)C3C)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIInChI=1S/C24H30F2N8O3/c1-15-16(2)37-13-12-33(15)23-28-22(32-10-8-31(9-11-32)19(35)14-36-3)29-24(30-23)34-18-7-5-4-6-17(18)27-21(34)20(25)26/h4-7,15-16,20H,8-14H2,1-3H3
InChIKeyRZIOMEZQCJRKFH-UHFFFAOYSA-N
MW516.55 g/mol
LogP2.06
Rot. Bonds6

About 1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-(2,3-dimethylmorpholin-4-yl)-1,3,5-triazin-2-yl]piperazin-1-yl]-2-methoxyethanone

1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-(2,3-dimethylmorpholin-4-yl)-1,3,5-triazin-2-yl]piperazin-1-yl]-2-methoxyethanone (PubChem CID 57494259) has the molecular formula C24H30F2N8O3 and a molecular weight of 516.55 g/mol. Its IUPAC name is 1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-(2,3-dimethylmorpholin-4-yl)-1,3,5-triazin-2-yl]piperazin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-(2,3-dimethylmorpholin-4-yl)-1,3,5-triazin-2-yl]piperazin-1-yl]-2-methoxyethanone
PubChem CID57494259
Molecular FormulaC24H30F2N8O3
Molecular Weight516.55 g/mol
Exact Mass516.24
IUPAC Name1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-(2,3-dimethylmorpholin-4-yl)-1,3,5-triazin-2-yl]piperazin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCN(c2nc(N3CCOC(C)C3C)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIInChI=1S/C24H30F2N8O3/c1-15-16(2)37-13-12-33(15)23-28-22(32-10-8-31(9-11-32)19(35)14-36-3)29-24(30-23)34-18-7-5-4-6-17(18)27-21(34)20(25)26/h4-7,15-16,20H,8-14H2,1-3H3
InChIKeyRZIOMEZQCJRKFH-UHFFFAOYSA-N
XLogP2.06
TPSA101.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.55
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-(2,3-dimethylmorpholin-4-yl)-1,3,5-triazin-2-yl]piperazin-1-yl]-2-methoxyethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-(2,3-dimethylmorpholin-4-yl)-1,3,5-triazin-2-yl]piperazin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-(2,3-dimethylmorpholin-4-yl)-1,3,5-triazin-2-yl]piperazin-1-yl]-2-methoxyethanone (CID 57494259) is 1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-(2,3-dimethylmorpholin-4-yl)-1,3,5-triazin-2-yl]piperazin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-(2,3-dimethylmorpholin-4-yl)-1,3,5-triazin-2-yl]piperazin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-(2,3-dimethylmorpholin-4-yl)-1,3,5-triazin-2-yl]piperazin-1-yl]-2-methoxyethanone is COCC(=O)N1CCN(c2nc(N3CCOC(C)C3C)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1.
What is the InChIKey of 1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-(2,3-dimethylmorpholin-4-yl)-1,3,5-triazin-2-yl]piperazin-1-yl]-2-methoxyethanone?
The InChIKey is RZIOMEZQCJRKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2N8O3/c1-15-16(2)37-13-12-33(15)23-28-22(32-10-8-31(9-11-32)19(35)14-36-3)29-24(30-23)34-18-7-5-4-6-17(18)27-21(34)20(25)26/h4-7,15-16,20H,8-14H2,1-3H3.
What are the key properties of 1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-(2,3-dimethylmorpholin-4-yl)-1,3,5-triazin-2-yl]piperazin-1-yl]-2-methoxyethanone?
1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-(2,3-dimethylmorpholin-4-yl)-1,3,5-triazin-2-yl]piperazin-1-yl]-2-methoxyethanone has a molecular weight of 516.55 g/mol, XLogP of 2.06, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-(2,3-dimethylmorpholin-4-yl)-1,3,5-triazin-2-yl]piperazin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 57494259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).