2-(2-methyl-5-nitroimidazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide

C13H11F3N4O3 — CID 958477

IUPAC2-(2-methyl-5-nitroimidazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCc1ncc([N+](=O)[O-])n1CC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H11F3N4O3/c1-8-17-6-12(20(22)23)19(8)7-11(21)18-10-4-2-3-9(5-10)13(14,15)16/h2-6H,7H2,1H3,(H,18,21)
InChIKeyHKRFRORLDRDJRB-UHFFFAOYSA-N
MW328.25 g/mol
LogP2.76
Rot. Bonds4

About 2-(2-methyl-5-nitroimidazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide

2-(2-methyl-5-nitroimidazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 958477) has the molecular formula C13H11F3N4O3 and a molecular weight of 328.25 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(2-methyl-5-nitroimidazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID958477
Molecular FormulaC13H11F3N4O3
Molecular Weight328.25 g/mol
Exact Mass328.08
IUPAC Name2-(2-methyl-5-nitroimidazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCc1ncc([N+](=O)[O-])n1CC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H11F3N4O3/c1-8-17-6-12(20(22)23)19(8)7-11(21)18-10-4-2-3-9(5-10)13(14,15)16/h2-6H,7H2,1H3,(H,18,21)
InChIKeyHKRFRORLDRDJRB-UHFFFAOYSA-N
XLogP2.76
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-methyl-5-nitroimidazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide (CID 958477) is 2-(2-methyl-5-nitroimidazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-(2-methyl-5-nitroimidazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(2-methyl-5-nitroimidazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide is Cc1ncc([N+](=O)[O-])n1CC(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-(2-methyl-5-nitroimidazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is HKRFRORLDRDJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N4O3/c1-8-17-6-12(20(22)23)19(8)7-11(21)18-10-4-2-3-9(5-10)13(14,15)16/h2-6H,7H2,1H3,(H,18,21).
What are the key properties of 2-(2-methyl-5-nitroimidazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide?
2-(2-methyl-5-nitroimidazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 328.25 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-nitroimidazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 958477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).