3,5-dimethyl-4-[7-(6-methylquinolin-5-yl)-2-(trifluoromethyl)-3H-benzimidazol-5-yl]-1,2-oxazole;ethane

C25H23F3N4O — CID 142371036

IUPAC3,5-dimethyl-4-[7-(6-methylquinolin-5-yl)-2-(trifluoromethyl)-3H-benzimidazol-5-yl]-1,2-oxazole;ethane
SMILESCC.Cc1ccc2ncccc2c1-c1cc(-c2c(C)noc2C)cc2[nH]c(C(F)(F)F)nc12
InChIInChI=1S/C23H17F3N4O.C2H6/c1-11-6-7-17-15(5-4-8-27-17)19(11)16-9-14(20-12(2)30-31-13(20)3)10-18-21(16)29-22(28-18)23(24,25)26;1-2/h4-10H,1-3H3,(H,28,29);1-2H3
InChIKeyXUOGEQURCIUGBL-UHFFFAOYSA-N
MW452.48 g/mol
LogP7.40
Rot. Bonds2

About 3,5-dimethyl-4-[7-(6-methylquinolin-5-yl)-2-(trifluoromethyl)-3H-benzimidazol-5-yl]-1,2-oxazole;ethane

3,5-dimethyl-4-[7-(6-methylquinolin-5-yl)-2-(trifluoromethyl)-3H-benzimidazol-5-yl]-1,2-oxazole;ethane (PubChem CID 142371036) has the molecular formula C25H23F3N4O and a molecular weight of 452.48 g/mol. Its IUPAC name is 3,5-dimethyl-4-[7-(6-methylquinolin-5-yl)-2-(trifluoromethyl)-3H-benzimidazol-5-yl]-1,2-oxazole;ethane.

Molecular Properties

Compound Name3,5-dimethyl-4-[7-(6-methylquinolin-5-yl)-2-(trifluoromethyl)-3H-benzimidazol-5-yl]-1,2-oxazole;ethane
PubChem CID142371036
Molecular FormulaC25H23F3N4O
Molecular Weight452.48 g/mol
Exact Mass452.18
IUPAC Name3,5-dimethyl-4-[7-(6-methylquinolin-5-yl)-2-(trifluoromethyl)-3H-benzimidazol-5-yl]-1,2-oxazole;ethane
SMILESCC.Cc1ccc2ncccc2c1-c1cc(-c2c(C)noc2C)cc2[nH]c(C(F)(F)F)nc12
InChIInChI=1S/C23H17F3N4O.C2H6/c1-11-6-7-17-15(5-4-8-27-17)19(11)16-9-14(20-12(2)30-31-13(20)3)10-18-21(16)29-22(28-18)23(24,25)26;1-2/h4-10H,1-3H3,(H,28,29);1-2H3
InChIKeyXUOGEQURCIUGBL-UHFFFAOYSA-N
XLogP7.40
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.48
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Alobresib
CID 86281210
4-(2-cyclopropyl-7-(6-methylquinolin-5-yl)-1H-benzo[d]imidazol-5-yl)-3,5-dimethylisoxazole
CID 86301666
CID 139339317
CID 139339317
6-(3,5-dimethylisoxazol-4-yl)-4-(6-methylquinolin-5-yl)-1H-benzo[d]imidazol-2(3H)-one
CID 86296389
4,4'-(2-Cyclopropyl-1H-benzo[d]imidazole-4,6-diyl)bis(3,5-dimethylisoxazole)
CID 117689648
2-[[[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methyl-2-oxo-4-phenyl-4H-quinazolin-3-yl]acetyl]amino]methyl]-1H-benzimidazole-4-carboxamide
CID 162717037
Parp1/brd4-IN-1
CID 162717039
2-[2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-4-phenyl-1,4-dihydroquinazolin-3-yl]acetyl]-1H-benzimidazole-4-carboxamide
CID 162717041
2-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-4-phenyl-1,4-dihydroquinazolin-3-yl]methyl]-1H-benzimidazole-4-carboxamide
CID 162717042
4-[1-(4-Fluorophenyl)-2-methylimidazo[4,5-c]quinolin-8-yl]-3,5-dimethyl-1,2-oxazole
CID 168281528
6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(5-methylpyrazin-2-yl)methyl]quinazolin-4-amine
CID 3233045
4-(2,1-benzoxazol-3-yl)-3-phenyl-N-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methyl]aniline
CID 44158209

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[7-(6-methylquinolin-5-yl)-2-(trifluoromethyl)-3H-benzimidazol-5-yl]-1,2-oxazole;ethane?
The IUPAC name of 3,5-dimethyl-4-[7-(6-methylquinolin-5-yl)-2-(trifluoromethyl)-3H-benzimidazol-5-yl]-1,2-oxazole;ethane (CID 142371036) is 3,5-dimethyl-4-[7-(6-methylquinolin-5-yl)-2-(trifluoromethyl)-3H-benzimidazol-5-yl]-1,2-oxazole;ethane.
What is the SMILES notation for 3,5-dimethyl-4-[7-(6-methylquinolin-5-yl)-2-(trifluoromethyl)-3H-benzimidazol-5-yl]-1,2-oxazole;ethane?
The canonical SMILES for 3,5-dimethyl-4-[7-(6-methylquinolin-5-yl)-2-(trifluoromethyl)-3H-benzimidazol-5-yl]-1,2-oxazole;ethane is CC.Cc1ccc2ncccc2c1-c1cc(-c2c(C)noc2C)cc2[nH]c(C(F)(F)F)nc12.
What is the InChIKey of 3,5-dimethyl-4-[7-(6-methylquinolin-5-yl)-2-(trifluoromethyl)-3H-benzimidazol-5-yl]-1,2-oxazole;ethane?
The InChIKey is XUOGEQURCIUGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N4O.C2H6/c1-11-6-7-17-15(5-4-8-27-17)19(11)16-9-14(20-12(2)30-31-13(20)3)10-18-21(16)29-22(28-18)23(24,25)26;1-2/h4-10H,1-3H3,(H,28,29);1-2H3.
What are the key properties of 3,5-dimethyl-4-[7-(6-methylquinolin-5-yl)-2-(trifluoromethyl)-3H-benzimidazol-5-yl]-1,2-oxazole;ethane?
3,5-dimethyl-4-[7-(6-methylquinolin-5-yl)-2-(trifluoromethyl)-3H-benzimidazol-5-yl]-1,2-oxazole;ethane has a molecular weight of 452.48 g/mol, XLogP of 7.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[7-(6-methylquinolin-5-yl)-2-(trifluoromethyl)-3H-benzimidazol-5-yl]-1,2-oxazole;ethane is sourced from PubChem (CID 142371036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).