N-[5-[5-methyl-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-4-nitrobenzamide

C20H13F3N6O3 — CID 70312846

IUPACN-[5-[5-methyl-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-4-nitrobenzamide
SMILESCc1ccc2c(c1)nc(C(F)(F)F)n2-c1cnc(NC(=O)c2ccc([N+](=O)[O-])cc2)cn1
InChIInChI=1S/C20H13F3N6O3/c1-11-2-7-15-14(8-11)26-19(20(21,22)23)28(15)17-10-24-16(9-25-17)27-18(30)12-3-5-13(6-4-12)29(31)32/h2-10H,1H3,(H,24,27,30)
InChIKeyYMALGFKPSDEUSQ-UHFFFAOYSA-N
MW442.36 g/mol
LogP4.30
Rot. Bonds4

About N-[5-[5-methyl-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-4-nitrobenzamide

N-[5-[5-methyl-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-4-nitrobenzamide (PubChem CID 70312846) has the molecular formula C20H13F3N6O3 and a molecular weight of 442.36 g/mol. Its IUPAC name is N-[5-[5-methyl-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[5-[5-methyl-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-4-nitrobenzamide
PubChem CID70312846
Molecular FormulaC20H13F3N6O3
Molecular Weight442.36 g/mol
Exact Mass442.10
IUPAC NameN-[5-[5-methyl-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-4-nitrobenzamide
SMILESCc1ccc2c(c1)nc(C(F)(F)F)n2-c1cnc(NC(=O)c2ccc([N+](=O)[O-])cc2)cn1
InChIInChI=1S/C20H13F3N6O3/c1-11-2-7-15-14(8-11)26-19(20(21,22)23)28(15)17-10-24-16(9-25-17)27-18(30)12-3-5-13(6-4-12)29(31)32/h2-10H,1H3,(H,24,27,30)
InChIKeyYMALGFKPSDEUSQ-UHFFFAOYSA-N
XLogP4.30
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.36
LogP ≤ 54.30
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 N-[5-[5-methyl-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-4-nitrobenzamide?
The IUPAC name of N-[5-[5-methyl-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-4-nitrobenzamide (CID 70312846) is N-[5-[5-methyl-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[5-[5-methyl-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-4-nitrobenzamide?
The canonical SMILES for N-[5-[5-methyl-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-4-nitrobenzamide is Cc1ccc2c(c1)nc(C(F)(F)F)n2-c1cnc(NC(=O)c2ccc([N+](=O)[O-])cc2)cn1.
What is the InChIKey of N-[5-[5-methyl-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-4-nitrobenzamide?
The InChIKey is YMALGFKPSDEUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N6O3/c1-11-2-7-15-14(8-11)26-19(20(21,22)23)28(15)17-10-24-16(9-25-17)27-18(30)12-3-5-13(6-4-12)29(31)32/h2-10H,1H3,(H,24,27,30).
What are the key properties of N-[5-[5-methyl-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-4-nitrobenzamide?
N-[5-[5-methyl-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-4-nitrobenzamide has a molecular weight of 442.36 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-methyl-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 70312846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).