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

C20H13F3N6O4 — CID 58993821

IUPACN-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-4-nitrobenzamide
SMILESCOc1ccc2c(c1)nc(C(F)(F)F)n2-c1cnc(NC(=O)c2ccc([N+](=O)[O-])cc2)cn1
InChIInChI=1S/C20H13F3N6O4/c1-33-13-6-7-15-14(8-13)26-19(20(21,22)23)28(15)17-10-24-16(9-25-17)27-18(30)11-2-4-12(5-3-11)29(31)32/h2-10H,1H3,(H,24,27,30)
InChIKeyMUSHOLAWPIYAQS-UHFFFAOYSA-N
MW458.36 g/mol
LogP4.00
Rot. Bonds5

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

N-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-4-nitrobenzamide (PubChem CID 58993821) has the molecular formula C20H13F3N6O4 and a molecular weight of 458.36 g/mol. Its IUPAC name is N-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-4-nitrobenzamide
PubChem CID58993821
Molecular FormulaC20H13F3N6O4
Molecular Weight458.36 g/mol
Exact Mass458.10
IUPAC NameN-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-4-nitrobenzamide
SMILESCOc1ccc2c(c1)nc(C(F)(F)F)n2-c1cnc(NC(=O)c2ccc([N+](=O)[O-])cc2)cn1
InChIInChI=1S/C20H13F3N6O4/c1-33-13-6-7-15-14(8-13)26-19(20(21,22)23)28(15)17-10-24-16(9-25-17)27-18(30)11-2-4-12(5-3-11)29(31)32/h2-10H,1H3,(H,24,27,30)
InChIKeyMUSHOLAWPIYAQS-UHFFFAOYSA-N
XLogP4.00
TPSA125.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.36
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-4-nitrobenzamide?
The IUPAC name of N-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-4-nitrobenzamide (CID 58993821) is N-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-4-nitrobenzamide?
The canonical SMILES for N-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-4-nitrobenzamide is COc1ccc2c(c1)nc(C(F)(F)F)n2-c1cnc(NC(=O)c2ccc([N+](=O)[O-])cc2)cn1.
What is the InChIKey of N-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-4-nitrobenzamide?
The InChIKey is MUSHOLAWPIYAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N6O4/c1-33-13-6-7-15-14(8-13)26-19(20(21,22)23)28(15)17-10-24-16(9-25-17)27-18(30)11-2-4-12(5-3-11)29(31)32/h2-10H,1H3,(H,24,27,30).
What are the key properties of N-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-4-nitrobenzamide?
N-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-4-nitrobenzamide has a molecular weight of 458.36 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 58993821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).