2-(1H-benzimidazol-2-yl)-6-(1-ethylindazol-6-yl)-1,3-benzoxazole;bis(2,2,2-trifluoroacetic acid)

C27H19F6N5O5 — CID 122447474

IUPAC2-(1H-benzimidazol-2-yl)-6-(1-ethylindazol-6-yl)-1,3-benzoxazole;bis(2,2,2-trifluoroacetic acid)
SMILESCCn1ncc2ccc(-c3ccc4nc(-c5nc6ccccc6[nH]5)oc4c3)cc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H17N5O.2C2HF3O2/c1-2-28-20-11-14(7-8-16(20)13-24-28)15-9-10-19-21(12-15)29-23(27-19)22-25-17-5-3-4-6-18(17)26-22;2*3-2(4,5)1(6)7/h3-13H,2H2,1H3,(H,25,26);2*(H,6,7)
InChIKeyOEPOXHCAJGTKND-UHFFFAOYSA-N
MW607.47 g/mol
LogP6.67
Rot. Bonds3

About 2-(1H-benzimidazol-2-yl)-6-(1-ethylindazol-6-yl)-1,3-benzoxazole;bis(2,2,2-trifluoroacetic acid)

2-(1H-benzimidazol-2-yl)-6-(1-ethylindazol-6-yl)-1,3-benzoxazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 122447474) has the molecular formula C27H19F6N5O5 and a molecular weight of 607.47 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-6-(1-ethylindazol-6-yl)-1,3-benzoxazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-6-(1-ethylindazol-6-yl)-1,3-benzoxazole;bis(2,2,2-trifluoroacetic acid)
PubChem CID122447474
Molecular FormulaC27H19F6N5O5
Molecular Weight607.47 g/mol
Exact Mass607.13
IUPAC Name2-(1H-benzimidazol-2-yl)-6-(1-ethylindazol-6-yl)-1,3-benzoxazole;bis(2,2,2-trifluoroacetic acid)
SMILESCCn1ncc2ccc(-c3ccc4nc(-c5nc6ccccc6[nH]5)oc4c3)cc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H17N5O.2C2HF3O2/c1-2-28-20-11-14(7-8-16(20)13-24-28)15-9-10-19-21(12-15)29-23(27-19)22-25-17-5-3-4-6-18(17)26-22;2*3-2(4,5)1(6)7/h3-13H,2H2,1H3,(H,25,26);2*(H,6,7)
InChIKeyOEPOXHCAJGTKND-UHFFFAOYSA-N
XLogP6.67
TPSA147.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.47
LogP ≤ 56.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-6-(1-ethylindazol-6-yl)-1,3-benzoxazole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-6-(1-ethylindazol-6-yl)-1,3-benzoxazole;bis(2,2,2-trifluoroacetic acid) (CID 122447474) is 2-(1H-benzimidazol-2-yl)-6-(1-ethylindazol-6-yl)-1,3-benzoxazole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-6-(1-ethylindazol-6-yl)-1,3-benzoxazole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-6-(1-ethylindazol-6-yl)-1,3-benzoxazole;bis(2,2,2-trifluoroacetic acid) is CCn1ncc2ccc(-c3ccc4nc(-c5nc6ccccc6[nH]5)oc4c3)cc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-6-(1-ethylindazol-6-yl)-1,3-benzoxazole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is OEPOXHCAJGTKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N5O.2C2HF3O2/c1-2-28-20-11-14(7-8-16(20)13-24-28)15-9-10-19-21(12-15)29-23(27-19)22-25-17-5-3-4-6-18(17)26-22;2*3-2(4,5)1(6)7/h3-13H,2H2,1H3,(H,25,26);2*(H,6,7).
What are the key properties of 2-(1H-benzimidazol-2-yl)-6-(1-ethylindazol-6-yl)-1,3-benzoxazole;bis(2,2,2-trifluoroacetic acid)?
2-(1H-benzimidazol-2-yl)-6-(1-ethylindazol-6-yl)-1,3-benzoxazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 607.47 g/mol, XLogP of 6.67, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-6-(1-ethylindazol-6-yl)-1,3-benzoxazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 122447474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).