[1-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]benzimidazol-2-yl]methyl acetate

C21H16F3N5O2 — CID 118094831

IUPAC[1-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]benzimidazol-2-yl]methyl acetate
SMILESCC(=O)OCc1nc2ccccc2n1-c1cncc(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C21H16F3N5O2/c1-13(30)31-12-20-27-16-4-2-3-5-17(16)29(20)19-11-25-10-18(28-19)26-15-8-6-14(7-9-15)21(22,23)24/h2-11H,12H2,1H3,(H,26,28)
InChIKeyXHYBKRSGLMDTDY-UHFFFAOYSA-N
MW427.39 g/mol
LogP4.64
Rot. Bonds5

About [1-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]benzimidazol-2-yl]methyl acetate

[1-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]benzimidazol-2-yl]methyl acetate (PubChem CID 118094831) has the molecular formula C21H16F3N5O2 and a molecular weight of 427.39 g/mol. Its IUPAC name is [1-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]benzimidazol-2-yl]methyl acetate.

Molecular Properties

Compound Name[1-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]benzimidazol-2-yl]methyl acetate
PubChem CID118094831
Molecular FormulaC21H16F3N5O2
Molecular Weight427.39 g/mol
Exact Mass427.13
IUPAC Name[1-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]benzimidazol-2-yl]methyl acetate
SMILESCC(=O)OCc1nc2ccccc2n1-c1cncc(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C21H16F3N5O2/c1-13(30)31-12-20-27-16-4-2-3-5-17(16)29(20)19-11-25-10-18(28-19)26-15-8-6-14(7-9-15)21(22,23)24/h2-11H,12H2,1H3,(H,26,28)
InChIKeyXHYBKRSGLMDTDY-UHFFFAOYSA-N
XLogP4.64
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.39
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]benzimidazol-2-yl]methyl acetate?
The IUPAC name of [1-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]benzimidazol-2-yl]methyl acetate (CID 118094831) is [1-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]benzimidazol-2-yl]methyl acetate.
What is the SMILES notation for [1-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]benzimidazol-2-yl]methyl acetate?
The canonical SMILES for [1-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]benzimidazol-2-yl]methyl acetate is CC(=O)OCc1nc2ccccc2n1-c1cncc(Nc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of [1-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]benzimidazol-2-yl]methyl acetate?
The InChIKey is XHYBKRSGLMDTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O2/c1-13(30)31-12-20-27-16-4-2-3-5-17(16)29(20)19-11-25-10-18(28-19)26-15-8-6-14(7-9-15)21(22,23)24/h2-11H,12H2,1H3,(H,26,28).
What are the key properties of [1-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]benzimidazol-2-yl]methyl acetate?
[1-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]benzimidazol-2-yl]methyl acetate has a molecular weight of 427.39 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-[4-(trifluoromethyl)anilino]pyrazin-2-yl]benzimidazol-2-yl]methyl acetate is sourced from PubChem (CID 118094831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).