1-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-pyridinyl]-2,2,2-trifluoroethanol

C21H13F3N4O2 — CID 122447573

IUPAC1-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-pyridinyl]-2,2,2-trifluoroethanol
SMILESOC(c1cncc(-c2ccc3nc(-c4nc5ccccc5[nH]4)oc3c2)c1)C(F)(F)F
InChIInChI=1S/C21H13F3N4O2/c22-21(23,24)18(29)13-7-12(9-25-10-13)11-5-6-16-17(8-11)30-20(28-16)19-26-14-3-1-2-4-15(14)27-19/h1-10,18,29H,(H,26,27)
InChIKeyIBIJVGHFFIMZAD-UHFFFAOYSA-N
MW410.36 g/mol
LogP5.03
Rot. Bonds3

About 1-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-pyridinyl]-2,2,2-trifluoroethanol

1-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-pyridinyl]-2,2,2-trifluoroethanol (PubChem CID 122447573) has the molecular formula C21H13F3N4O2 and a molecular weight of 410.36 g/mol. Its IUPAC name is 1-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-pyridinyl]-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-pyridinyl]-2,2,2-trifluoroethanol
PubChem CID122447573
Molecular FormulaC21H13F3N4O2
Molecular Weight410.36 g/mol
Exact Mass410.10
IUPAC Name1-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-pyridinyl]-2,2,2-trifluoroethanol
SMILESOC(c1cncc(-c2ccc3nc(-c4nc5ccccc5[nH]4)oc3c2)c1)C(F)(F)F
InChIInChI=1S/C21H13F3N4O2/c22-21(23,24)18(29)13-7-12(9-25-10-13)11-5-6-16-17(8-11)30-20(28-16)19-26-14-3-1-2-4-15(14)27-19/h1-10,18,29H,(H,26,27)
InChIKeyIBIJVGHFFIMZAD-UHFFFAOYSA-N
XLogP5.03
TPSA87.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.36
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-pyridinyl]-2,2,2-trifluoroethanol?
The IUPAC name of 1-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-pyridinyl]-2,2,2-trifluoroethanol (CID 122447573) is 1-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-pyridinyl]-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-pyridinyl]-2,2,2-trifluoroethanol?
The canonical SMILES for 1-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-pyridinyl]-2,2,2-trifluoroethanol is OC(c1cncc(-c2ccc3nc(-c4nc5ccccc5[nH]4)oc3c2)c1)C(F)(F)F.
What is the InChIKey of 1-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-pyridinyl]-2,2,2-trifluoroethanol?
The InChIKey is IBIJVGHFFIMZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N4O2/c22-21(23,24)18(29)13-7-12(9-25-10-13)11-5-6-16-17(8-11)30-20(28-16)19-26-14-3-1-2-4-15(14)27-19/h1-10,18,29H,(H,26,27).
What are the key properties of 1-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-pyridinyl]-2,2,2-trifluoroethanol?
1-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-pyridinyl]-2,2,2-trifluoroethanol has a molecular weight of 410.36 g/mol, XLogP of 5.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-pyridinyl]-2,2,2-trifluoroethanol is sourced from PubChem (CID 122447573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).