methyl 1-[5-[benzyl(fluoro)amino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate

C21H15F4N5O2 — CID 24751379

IUPACmethyl 1-[5-[benzyl(fluoro)amino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(C(F)(F)F)n2-c1cnc(N(F)Cc2ccccc2)cn1
InChIInChI=1S/C21H15F4N5O2/c1-32-19(31)14-7-8-16-15(9-14)28-20(21(22,23)24)30(16)18-11-26-17(10-27-18)29(25)12-13-5-3-2-4-6-13/h2-11H,12H2,1H3
InChIKeyCLJDYMURVZDMIK-UHFFFAOYSA-N
MW445.38 g/mol
LogP4.51
Rot. Bonds5

About methyl 1-[5-[benzyl(fluoro)amino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate

methyl 1-[5-[benzyl(fluoro)amino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate (PubChem CID 24751379) has the molecular formula C21H15F4N5O2 and a molecular weight of 445.38 g/mol. Its IUPAC name is methyl 1-[5-[benzyl(fluoro)amino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5-[benzyl(fluoro)amino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate
PubChem CID24751379
Molecular FormulaC21H15F4N5O2
Molecular Weight445.38 g/mol
Exact Mass445.12
IUPAC Namemethyl 1-[5-[benzyl(fluoro)amino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(C(F)(F)F)n2-c1cnc(N(F)Cc2ccccc2)cn1
InChIInChI=1S/C21H15F4N5O2/c1-32-19(31)14-7-8-16-15(9-14)28-20(21(22,23)24)30(16)18-11-26-17(10-27-18)29(25)12-13-5-3-2-4-6-13/h2-11H,12H2,1H3
InChIKeyCLJDYMURVZDMIK-UHFFFAOYSA-N
XLogP4.51
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.38
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[5-[benzyl(fluoro)amino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate?
The IUPAC name of methyl 1-[5-[benzyl(fluoro)amino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate (CID 24751379) is methyl 1-[5-[benzyl(fluoro)amino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 1-[5-[benzyl(fluoro)amino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate?
The canonical SMILES for methyl 1-[5-[benzyl(fluoro)amino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)nc(C(F)(F)F)n2-c1cnc(N(F)Cc2ccccc2)cn1.
What is the InChIKey of methyl 1-[5-[benzyl(fluoro)amino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate?
The InChIKey is CLJDYMURVZDMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F4N5O2/c1-32-19(31)14-7-8-16-15(9-14)28-20(21(22,23)24)30(16)18-11-26-17(10-27-18)29(25)12-13-5-3-2-4-6-13/h2-11H,12H2,1H3.
What are the key properties of methyl 1-[5-[benzyl(fluoro)amino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate?
methyl 1-[5-[benzyl(fluoro)amino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate has a molecular weight of 445.38 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[5-[benzyl(fluoro)amino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 24751379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).