3-[4-(3,5-dimethylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethoxy)phenyl]benzamide

C21H17F3N6O2 — CID 146294021

IUPAC3-[4-(3,5-dimethylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethoxy)phenyl]benzamide
SMILESCc1ncn(C)c1-c1cn(-c2cccc(C(=O)Nc3cccc(OC(F)(F)F)c3)c2)nn1
InChIInChI=1S/C21H17F3N6O2/c1-13-19(29(2)12-25-13)18-11-30(28-27-18)16-7-3-5-14(9-16)20(31)26-15-6-4-8-17(10-15)32-21(22,23)24/h3-12H,1-2H3,(H,26,31)
InChIKeyXJSPAIOUXCLCDP-UHFFFAOYSA-N
MW442.40 g/mol
LogP4.13
Rot. Bonds5

About 3-[4-(3,5-dimethylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethoxy)phenyl]benzamide

3-[4-(3,5-dimethylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethoxy)phenyl]benzamide (PubChem CID 146294021) has the molecular formula C21H17F3N6O2 and a molecular weight of 442.40 g/mol. Its IUPAC name is 3-[4-(3,5-dimethylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethoxy)phenyl]benzamide.

Molecular Properties

Compound Name3-[4-(3,5-dimethylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethoxy)phenyl]benzamide
PubChem CID146294021
Molecular FormulaC21H17F3N6O2
Molecular Weight442.40 g/mol
Exact Mass442.14
IUPAC Name3-[4-(3,5-dimethylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethoxy)phenyl]benzamide
SMILESCc1ncn(C)c1-c1cn(-c2cccc(C(=O)Nc3cccc(OC(F)(F)F)c3)c2)nn1
InChIInChI=1S/C21H17F3N6O2/c1-13-19(29(2)12-25-13)18-11-30(28-27-18)16-7-3-5-14(9-16)20(31)26-15-6-4-8-17(10-15)32-21(22,23)24/h3-12H,1-2H3,(H,26,31)
InChIKeyXJSPAIOUXCLCDP-UHFFFAOYSA-N
XLogP4.13
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.40
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-Methyl-2-[3-(trifluoromethyl)phenylamino]-5-[2-(methylcarbamoyl)-4-pyridinyloxy]-1H-benzoimidazole
CID 22040941
N-[3-[4-[3-(ethoxymethyl)-5-(4-fluorophenyl)triazol-4-yl]pyrimidin-2-yl]oxyphenyl]acetamide
CID 9803699
2,6-difluoro-N-[3-[3-[2-(3-methoxyanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide
CID 44528925
N-{3-[(5-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl}benzamide
CID 52947137
N-[3-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)oxyphenyl]-3-fluorobenzamide
CID 57708543
(3S)-6-fluoro-3-[4-[3-fluoro-2-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 122187802
US8653087, III-222
CID 68035945
US8653087, III-290
CID 68036041
US8653087, III-301
CID 68036055
Methyl 3-[[3-[4-(3-methylimidazol-4-yl)triazol-1-yl]benzoyl]amino]benzoate
CID 146293959
4-methyl-3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethoxy)phenyl]benzamide
CID 146293968
3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethoxy)phenyl]benzamide
CID 146294020

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,5-dimethylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethoxy)phenyl]benzamide?
The IUPAC name of 3-[4-(3,5-dimethylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethoxy)phenyl]benzamide (CID 146294021) is 3-[4-(3,5-dimethylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethoxy)phenyl]benzamide.
What is the SMILES notation for 3-[4-(3,5-dimethylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethoxy)phenyl]benzamide?
The canonical SMILES for 3-[4-(3,5-dimethylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethoxy)phenyl]benzamide is Cc1ncn(C)c1-c1cn(-c2cccc(C(=O)Nc3cccc(OC(F)(F)F)c3)c2)nn1.
What is the InChIKey of 3-[4-(3,5-dimethylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethoxy)phenyl]benzamide?
The InChIKey is XJSPAIOUXCLCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N6O2/c1-13-19(29(2)12-25-13)18-11-30(28-27-18)16-7-3-5-14(9-16)20(31)26-15-6-4-8-17(10-15)32-21(22,23)24/h3-12H,1-2H3,(H,26,31).
What are the key properties of 3-[4-(3,5-dimethylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethoxy)phenyl]benzamide?
3-[4-(3,5-dimethylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethoxy)phenyl]benzamide has a molecular weight of 442.40 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,5-dimethylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 146294021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).