2-(1H-indazol-3-yl)-6-[4-(trifluoromethoxy)phenyl]-1H-benzimidazole

C21H13F3N4O — CID 135804662

IUPAC2-(1H-indazol-3-yl)-6-[4-(trifluoromethoxy)phenyl]-1H-benzimidazole
SMILESFC(F)(F)Oc1ccc(-c2ccc3nc(-c4n[nH]c5ccccc45)[nH]c3c2)cc1
InChIInChI=1S/C21H13F3N4O/c22-21(23,24)29-14-8-5-12(6-9-14)13-7-10-17-18(11-13)26-20(25-17)19-15-3-1-2-4-16(15)27-28-19/h1-11H,(H,25,26)(H,27,28)
InChIKeyURSBWBYOVBJVDZ-UHFFFAOYSA-N
MW394.36 g/mol
LogP5.67
Rot. Bonds3

About 2-(1H-indazol-3-yl)-6-[4-(trifluoromethoxy)phenyl]-1H-benzimidazole

2-(1H-indazol-3-yl)-6-[4-(trifluoromethoxy)phenyl]-1H-benzimidazole (PubChem CID 135804662) has the molecular formula C21H13F3N4O and a molecular weight of 394.36 g/mol. Its IUPAC name is 2-(1H-indazol-3-yl)-6-[4-(trifluoromethoxy)phenyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-(1H-indazol-3-yl)-6-[4-(trifluoromethoxy)phenyl]-1H-benzimidazole
PubChem CID135804662
Molecular FormulaC21H13F3N4O
Molecular Weight394.36 g/mol
Exact Mass394.10
IUPAC Name2-(1H-indazol-3-yl)-6-[4-(trifluoromethoxy)phenyl]-1H-benzimidazole
SMILESFC(F)(F)Oc1ccc(-c2ccc3nc(-c4n[nH]c5ccccc45)[nH]c3c2)cc1
InChIInChI=1S/C21H13F3N4O/c22-21(23,24)29-14-8-5-12(6-9-14)13-7-10-17-18(11-13)26-20(25-17)19-15-3-1-2-4-16(15)27-28-19/h1-11H,(H,25,26)(H,27,28)
InChIKeyURSBWBYOVBJVDZ-UHFFFAOYSA-N
XLogP5.67
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.36
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-indazol-3-yl)-6-[4-(trifluoromethoxy)phenyl]-1H-benzimidazole?
The IUPAC name of 2-(1H-indazol-3-yl)-6-[4-(trifluoromethoxy)phenyl]-1H-benzimidazole (CID 135804662) is 2-(1H-indazol-3-yl)-6-[4-(trifluoromethoxy)phenyl]-1H-benzimidazole.
What is the SMILES notation for 2-(1H-indazol-3-yl)-6-[4-(trifluoromethoxy)phenyl]-1H-benzimidazole?
The canonical SMILES for 2-(1H-indazol-3-yl)-6-[4-(trifluoromethoxy)phenyl]-1H-benzimidazole is FC(F)(F)Oc1ccc(-c2ccc3nc(-c4n[nH]c5ccccc45)[nH]c3c2)cc1.
What is the InChIKey of 2-(1H-indazol-3-yl)-6-[4-(trifluoromethoxy)phenyl]-1H-benzimidazole?
The InChIKey is URSBWBYOVBJVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N4O/c22-21(23,24)29-14-8-5-12(6-9-14)13-7-10-17-18(11-13)26-20(25-17)19-15-3-1-2-4-16(15)27-28-19/h1-11H,(H,25,26)(H,27,28).
What are the key properties of 2-(1H-indazol-3-yl)-6-[4-(trifluoromethoxy)phenyl]-1H-benzimidazole?
2-(1H-indazol-3-yl)-6-[4-(trifluoromethoxy)phenyl]-1H-benzimidazole has a molecular weight of 394.36 g/mol, XLogP of 5.67, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indazol-3-yl)-6-[4-(trifluoromethoxy)phenyl]-1H-benzimidazole is sourced from PubChem (CID 135804662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).