2-tert-butyl-4-[4-chloro-6-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-5-methyl-1,3-oxazole;hydrochloride

C22H20Cl2F3N3O2 — CID 157189794

IUPAC2-tert-butyl-4-[4-chloro-6-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-5-methyl-1,3-oxazole;hydrochloride
SMILESCc1oc(C(C)(C)C)nc1-c1nc2c(Cl)cc(-c3ccccc3OC(F)(F)F)cc2[nH]1.Cl
InChIInChI=1S/C22H19ClF3N3O2.ClH/c1-11-17(29-20(30-11)21(2,3)4)19-27-15-10-12(9-14(23)18(15)28-19)13-7-5-6-8-16(13)31-22(24,25)26;/h5-10H,1-4H3,(H,27,28);1H
InChIKeyAPOKGNOOXUBLMY-UHFFFAOYSA-N
MW486.32 g/mol
LogP7.46
Rot. Bonds3

About 2-tert-butyl-4-[4-chloro-6-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-5-methyl-1,3-oxazole;hydrochloride

2-tert-butyl-4-[4-chloro-6-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-5-methyl-1,3-oxazole;hydrochloride (PubChem CID 157189794) has the molecular formula C22H20Cl2F3N3O2 and a molecular weight of 486.32 g/mol. Its IUPAC name is 2-tert-butyl-4-[4-chloro-6-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-5-methyl-1,3-oxazole;hydrochloride.

Molecular Properties

Compound Name2-tert-butyl-4-[4-chloro-6-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-5-methyl-1,3-oxazole;hydrochloride
PubChem CID157189794
Molecular FormulaC22H20Cl2F3N3O2
Molecular Weight486.32 g/mol
Exact Mass485.09
IUPAC Name2-tert-butyl-4-[4-chloro-6-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-5-methyl-1,3-oxazole;hydrochloride
SMILESCc1oc(C(C)(C)C)nc1-c1nc2c(Cl)cc(-c3ccccc3OC(F)(F)F)cc2[nH]1.Cl
InChIInChI=1S/C22H19ClF3N3O2.ClH/c1-11-17(29-20(30-11)21(2,3)4)19-27-15-10-12(9-14(23)18(15)28-19)13-7-5-6-8-16(13)31-22(24,25)26;/h5-10H,1-4H3,(H,27,28);1H
InChIKeyAPOKGNOOXUBLMY-UHFFFAOYSA-N
XLogP7.46
TPSA63.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.32
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[4-chloro-6-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-5-methyl-1,3-oxazole;hydrochloride?
The IUPAC name of 2-tert-butyl-4-[4-chloro-6-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-5-methyl-1,3-oxazole;hydrochloride (CID 157189794) is 2-tert-butyl-4-[4-chloro-6-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-5-methyl-1,3-oxazole;hydrochloride.
What is the SMILES notation for 2-tert-butyl-4-[4-chloro-6-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-5-methyl-1,3-oxazole;hydrochloride?
The canonical SMILES for 2-tert-butyl-4-[4-chloro-6-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-5-methyl-1,3-oxazole;hydrochloride is Cc1oc(C(C)(C)C)nc1-c1nc2c(Cl)cc(-c3ccccc3OC(F)(F)F)cc2[nH]1.Cl.
What is the InChIKey of 2-tert-butyl-4-[4-chloro-6-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-5-methyl-1,3-oxazole;hydrochloride?
The InChIKey is APOKGNOOXUBLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N3O2.ClH/c1-11-17(29-20(30-11)21(2,3)4)19-27-15-10-12(9-14(23)18(15)28-19)13-7-5-6-8-16(13)31-22(24,25)26;/h5-10H,1-4H3,(H,27,28);1H.
What are the key properties of 2-tert-butyl-4-[4-chloro-6-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-5-methyl-1,3-oxazole;hydrochloride?
2-tert-butyl-4-[4-chloro-6-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-5-methyl-1,3-oxazole;hydrochloride has a molecular weight of 486.32 g/mol, XLogP of 7.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[4-chloro-6-[2-(trifluoromethoxy)phenyl]-1H-benzimidazol-2-yl]-5-methyl-1,3-oxazole;hydrochloride is sourced from PubChem (CID 157189794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).