2-methyl-N-[5-[5-methyl-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-5-nitrobenzamide

C21H15F3N6O3 — CID 70312987

IUPAC2-methyl-N-[5-[5-methyl-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-5-nitrobenzamide
SMILESCc1ccc2c(c1)nc(C(F)(F)F)n2-c1cnc(NC(=O)c2cc([N+](=O)[O-])ccc2C)cn1
InChIInChI=1S/C21H15F3N6O3/c1-11-3-6-16-15(7-11)27-20(21(22,23)24)29(16)18-10-25-17(9-26-18)28-19(31)14-8-13(30(32)33)5-4-12(14)2/h3-10H,1-2H3,(H,25,28,31)
InChIKeyHTQIHVFCZZFRBG-UHFFFAOYSA-N
MW456.38 g/mol
LogP4.61
Rot. Bonds4

About 2-methyl-N-[5-[5-methyl-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-5-nitrobenzamide

2-methyl-N-[5-[5-methyl-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-5-nitrobenzamide (PubChem CID 70312987) has the molecular formula C21H15F3N6O3 and a molecular weight of 456.38 g/mol. Its IUPAC name is 2-methyl-N-[5-[5-methyl-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-methyl-N-[5-[5-methyl-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-5-nitrobenzamide
PubChem CID70312987
Molecular FormulaC21H15F3N6O3
Molecular Weight456.38 g/mol
Exact Mass456.12
IUPAC Name2-methyl-N-[5-[5-methyl-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-5-nitrobenzamide
SMILESCc1ccc2c(c1)nc(C(F)(F)F)n2-c1cnc(NC(=O)c2cc([N+](=O)[O-])ccc2C)cn1
InChIInChI=1S/C21H15F3N6O3/c1-11-3-6-16-15(7-11)27-20(21(22,23)24)29(16)18-10-25-17(9-26-18)28-19(31)14-8-13(30(32)33)5-4-12(14)2/h3-10H,1-2H3,(H,25,28,31)
InChIKeyHTQIHVFCZZFRBG-UHFFFAOYSA-N
XLogP4.61
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.38
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[5-[5-methyl-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-5-nitrobenzamide?
The IUPAC name of 2-methyl-N-[5-[5-methyl-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-5-nitrobenzamide (CID 70312987) is 2-methyl-N-[5-[5-methyl-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-5-nitrobenzamide.
What is the SMILES notation for 2-methyl-N-[5-[5-methyl-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-5-nitrobenzamide?
The canonical SMILES for 2-methyl-N-[5-[5-methyl-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-5-nitrobenzamide is Cc1ccc2c(c1)nc(C(F)(F)F)n2-c1cnc(NC(=O)c2cc([N+](=O)[O-])ccc2C)cn1.
What is the InChIKey of 2-methyl-N-[5-[5-methyl-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-5-nitrobenzamide?
The InChIKey is HTQIHVFCZZFRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N6O3/c1-11-3-6-16-15(7-11)27-20(21(22,23)24)29(16)18-10-25-17(9-26-18)28-19(31)14-8-13(30(32)33)5-4-12(14)2/h3-10H,1-2H3,(H,25,28,31).
What are the key properties of 2-methyl-N-[5-[5-methyl-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-5-nitrobenzamide?
2-methyl-N-[5-[5-methyl-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-5-nitrobenzamide has a molecular weight of 456.38 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[5-[5-methyl-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-5-nitrobenzamide is sourced from PubChem (CID 70312987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).