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

C20H12F4N6O4 — CID 58993801

IUPAC2-fluoro-N-[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-])cc2F)cn1
InChIInChI=1S/C20H12F4N6O4/c1-34-11-3-5-15-14(7-11)27-19(20(22,23)24)29(15)17-9-25-16(8-26-17)28-18(31)12-4-2-10(30(32)33)6-13(12)21/h2-9H,1H3,(H,25,28,31)
InChIKeyIUWPBVYJGCLRRG-UHFFFAOYSA-N
MW476.35 g/mol
LogP4.14
Rot. Bonds5

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

2-fluoro-N-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-4-nitrobenzamide (PubChem CID 58993801) has the molecular formula C20H12F4N6O4 and a molecular weight of 476.35 g/mol. Its IUPAC name is 2-fluoro-N-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-fluoro-N-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-4-nitrobenzamide
PubChem CID58993801
Molecular FormulaC20H12F4N6O4
Molecular Weight476.35 g/mol
Exact Mass476.09
IUPAC Name2-fluoro-N-[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-])cc2F)cn1
InChIInChI=1S/C20H12F4N6O4/c1-34-11-3-5-15-14(7-11)27-19(20(22,23)24)29(15)17-9-25-16(8-26-17)28-18(31)12-4-2-10(30(32)33)6-13(12)21/h2-9H,1H3,(H,25,28,31)
InChIKeyIUWPBVYJGCLRRG-UHFFFAOYSA-N
XLogP4.14
TPSA125.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.35
LogP ≤ 54.14
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 2-fluoro-N-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-4-nitrobenzamide?
The IUPAC name of 2-fluoro-N-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-4-nitrobenzamide (CID 58993801) is 2-fluoro-N-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-4-nitrobenzamide.
What is the SMILES notation for 2-fluoro-N-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-4-nitrobenzamide?
The canonical SMILES for 2-fluoro-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-])cc2F)cn1.
What is the InChIKey of 2-fluoro-N-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-4-nitrobenzamide?
The InChIKey is IUWPBVYJGCLRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F4N6O4/c1-34-11-3-5-15-14(7-11)27-19(20(22,23)24)29(15)17-9-25-16(8-26-17)28-18(31)12-4-2-10(30(32)33)6-13(12)21/h2-9H,1H3,(H,25,28,31).
What are the key properties of 2-fluoro-N-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-4-nitrobenzamide?
2-fluoro-N-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-4-nitrobenzamide has a molecular weight of 476.35 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 58993801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).