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

C23H17F3N4O — CID 86282422

IUPAC3,5-dimethyl-4-[7-(6-methylquinolin-5-yl)-2-(trifluoromethyl)-3H-benzimidazol-5-yl]-1,2-oxazole
SMILESCc1ccc2ncccc2c1-c1cc(-c2c(C)noc2C)cc2[nH]c(C(F)(F)F)nc12
InChIInChI=1S/C23H17F3N4O/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/h4-10H,1-3H3,(H,28,29)
InChIKeyXSOQPGCEEYGUOO-UHFFFAOYSA-N
MW422.41 g/mol
LogP6.38
Rot. Bonds2

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

3,5-dimethyl-4-[7-(6-methylquinolin-5-yl)-2-(trifluoromethyl)-3H-benzimidazol-5-yl]-1,2-oxazole (PubChem CID 86282422) has the molecular formula C23H17F3N4O and a molecular weight of 422.41 g/mol. Its IUPAC name is 3,5-dimethyl-4-[7-(6-methylquinolin-5-yl)-2-(trifluoromethyl)-3H-benzimidazol-5-yl]-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[7-(6-methylquinolin-5-yl)-2-(trifluoromethyl)-3H-benzimidazol-5-yl]-1,2-oxazole
PubChem CID86282422
Molecular FormulaC23H17F3N4O
Molecular Weight422.41 g/mol
Exact Mass422.14
IUPAC Name3,5-dimethyl-4-[7-(6-methylquinolin-5-yl)-2-(trifluoromethyl)-3H-benzimidazol-5-yl]-1,2-oxazole
SMILESCc1ccc2ncccc2c1-c1cc(-c2c(C)noc2C)cc2[nH]c(C(F)(F)F)nc12
InChIInChI=1S/C23H17F3N4O/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/h4-10H,1-3H3,(H,28,29)
InChIKeyXSOQPGCEEYGUOO-UHFFFAOYSA-N
XLogP6.38
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.41
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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?
The IUPAC name of 3,5-dimethyl-4-[7-(6-methylquinolin-5-yl)-2-(trifluoromethyl)-3H-benzimidazol-5-yl]-1,2-oxazole (CID 86282422) is 3,5-dimethyl-4-[7-(6-methylquinolin-5-yl)-2-(trifluoromethyl)-3H-benzimidazol-5-yl]-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[7-(6-methylquinolin-5-yl)-2-(trifluoromethyl)-3H-benzimidazol-5-yl]-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[7-(6-methylquinolin-5-yl)-2-(trifluoromethyl)-3H-benzimidazol-5-yl]-1,2-oxazole is 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?
The InChIKey is XSOQPGCEEYGUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N4O/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/h4-10H,1-3H3,(H,28,29).
What are the key properties of 3,5-dimethyl-4-[7-(6-methylquinolin-5-yl)-2-(trifluoromethyl)-3H-benzimidazol-5-yl]-1,2-oxazole?
3,5-dimethyl-4-[7-(6-methylquinolin-5-yl)-2-(trifluoromethyl)-3H-benzimidazol-5-yl]-1,2-oxazole has a molecular weight of 422.41 g/mol, XLogP of 6.38, 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 is sourced from PubChem (CID 86282422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).