3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide

C20H15F3N6O — CID 146293963

IUPAC3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCn1cncc1-c1cn(-c2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)nn1
InChIInChI=1S/C20H15F3N6O/c1-28-12-24-10-18(28)17-11-29(27-26-17)16-7-2-4-13(8-16)19(30)25-15-6-3-5-14(9-15)20(21,22)23/h2-12H,1H3,(H,25,30)
InChIKeyMLOGCHDCTRINMU-UHFFFAOYSA-N
MW412.38 g/mol
LogP3.94
Rot. Bonds4

About 3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide

3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 146293963) has the molecular formula C20H15F3N6O and a molecular weight of 412.38 g/mol. Its IUPAC name is 3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID146293963
Molecular FormulaC20H15F3N6O
Molecular Weight412.38 g/mol
Exact Mass412.13
IUPAC Name3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCn1cncc1-c1cn(-c2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)nn1
InChIInChI=1S/C20H15F3N6O/c1-28-12-24-10-18(28)17-11-29(27-26-17)16-7-2-4-13(8-16)19(30)25-15-6-3-5-14(9-15)20(21,22)23/h2-12H,1H3,(H,25,30)
InChIKeyMLOGCHDCTRINMU-UHFFFAOYSA-N
XLogP3.94
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.38
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Nilotinib
CID 644241
Radotinib
CID 16063245
Selonsertib
CID 71245288
Nilotinib Hydrochloride Anhydrous
CID 16006490
3-(((4-Methyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl)methyl)amino)-N-(2-(trifluoromethyl)benzyl)benzamide
CID 11677079
1-(3-carbamimidoylphenyl)-N-[4-(1H-imidazol-1-yl)phenyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 18549509
N-(4-(((3S)-3-(dimethylamino)pyrrolidin-1-yl)carbonyl)phenyl)-5-fluoro-4-(2-methyl-1-(1-methylethyl)-1H-imidazol-5-yl)pyrimidin-2-amine
CID 16113377
N-[4-(1H-1,3-benzodiazol-1-yl)phenyl]-1-(3-carbamimidoylphenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 23646188
1-(3-carbamimidoylphenyl)-N-(2-fluoro-4-{1H-imidazo[4,5-c]pyridin-1-yl}phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 23646190
1-(3-carbamimidoylphenyl)-N-(2-fluoro-4-{3H-imidazo[4,5-c]pyridin-3-yl}phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 23646191
N-Quinolin-3-yl-3-tetrazol-1-yl-benzamide
CID 651603
Takeda103A
CID 11155477

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 146293963) is 3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide is Cn1cncc1-c1cn(-c2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)nn1.
What is the InChIKey of 3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is MLOGCHDCTRINMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N6O/c1-28-12-24-10-18(28)17-11-29(27-26-17)16-7-2-4-13(8-16)19(30)25-15-6-3-5-14(9-15)20(21,22)23/h2-12H,1H3,(H,25,30).
What are the key properties of 3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide?
3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 412.38 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-methylimidazol-4-yl)triazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 146293963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).