N-[3-(4-ethylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-nitrobenzamide

C20H17F3N4O3 — CID 145192688

IUPACN-[3-(4-ethylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-nitrobenzamide
SMILESCCc1cn(-c2cc(NC(=O)c3ccc(C)c([N+](=O)[O-])c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C20H17F3N4O3/c1-3-15-10-26(11-24-15)17-8-14(20(21,22)23)7-16(9-17)25-19(28)13-5-4-12(2)18(6-13)27(29)30/h4-11H,3H2,1-2H3,(H,25,28)
InChIKeyURECRESMZBLUQM-UHFFFAOYSA-N
MW418.38 g/mol
LogP4.92
Rot. Bonds5

About N-[3-(4-ethylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-nitrobenzamide

N-[3-(4-ethylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-nitrobenzamide (PubChem CID 145192688) has the molecular formula C20H17F3N4O3 and a molecular weight of 418.38 g/mol. Its IUPAC name is N-[3-(4-ethylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(4-ethylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-nitrobenzamide
PubChem CID145192688
Molecular FormulaC20H17F3N4O3
Molecular Weight418.38 g/mol
Exact Mass418.13
IUPAC NameN-[3-(4-ethylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-nitrobenzamide
SMILESCCc1cn(-c2cc(NC(=O)c3ccc(C)c([N+](=O)[O-])c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C20H17F3N4O3/c1-3-15-10-26(11-24-15)17-8-14(20(21,22)23)7-16(9-17)25-19(28)13-5-4-12(2)18(6-13)27(29)30/h4-11H,3H2,1-2H3,(H,25,28)
InChIKeyURECRESMZBLUQM-UHFFFAOYSA-N
XLogP4.92
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 54.92
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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Related Compounds

iodomethane;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide;4-methyl-3-nitrobenzoyl chloride;triiodide
CID 160668399
3,4-dimethyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;ethane
CID 162361882
4-butyl-3-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 165142665
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[pyridin-4-yl(pyrimidin-2-yl)amino]benzamide
CID 174645654
3-[2-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 146293329
4-methyl-N-[4-[3-(2-methylpropoxy)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]-3-nitrobenzamide
CID 42777252
N-(3,5-dimethylphenyl)-4-methyl-3-nitrobenzamide
CID 779436
4-(difluoromethyl)-3-formyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 167436045
4-[[4-(4-methylimidazol-1-yl)pyrimidin-2-yl]amino]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 68852194
methyl 2-[[1-[3-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]amino]-5-(trifluoromethyl)phenyl]imidazol-4-yl]methylamino]acetate
CID 130471946
N-(6-ethylsulfanyl-3-pyridinyl)-4-methyl-3-nitrobenzamide
CID 47085170
3-[2-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 146293313

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-ethylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-nitrobenzamide?
The IUPAC name of N-[3-(4-ethylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-nitrobenzamide (CID 145192688) is N-[3-(4-ethylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[3-(4-ethylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-[3-(4-ethylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-nitrobenzamide is CCc1cn(-c2cc(NC(=O)c3ccc(C)c([N+](=O)[O-])c3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of N-[3-(4-ethylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-nitrobenzamide?
The InChIKey is URECRESMZBLUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O3/c1-3-15-10-26(11-24-15)17-8-14(20(21,22)23)7-16(9-17)25-19(28)13-5-4-12(2)18(6-13)27(29)30/h4-11H,3H2,1-2H3,(H,25,28).
What are the key properties of N-[3-(4-ethylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-nitrobenzamide?
N-[3-(4-ethylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-nitrobenzamide has a molecular weight of 418.38 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-ethylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 145192688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).