2,2,2-trifluoro-1-[5-[2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-pyridinyl]ethanol

C21H17F3N4O2 — CID 122447477

IUPAC2,2,2-trifluoro-1-[5-[2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-pyridinyl]ethanol
SMILESOC(c1cncc(-c2ccc3nc(-c4nc5c([nH]4)CCCC5)oc3c2)c1)C(F)(F)F
InChIInChI=1S/C21H17F3N4O2/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/h5-10,18,29H,1-4H2,(H,26,27)
InChIKeyTXZHFNVBWFIJNX-UHFFFAOYSA-N
MW414.39 g/mol
LogP4.75
Rot. Bonds3

About 2,2,2-trifluoro-1-[5-[2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-pyridinyl]ethanol

2,2,2-trifluoro-1-[5-[2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-pyridinyl]ethanol (PubChem CID 122447477) has the molecular formula C21H17F3N4O2 and a molecular weight of 414.39 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[5-[2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-pyridinyl]ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[5-[2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-pyridinyl]ethanol
PubChem CID122447477
Molecular FormulaC21H17F3N4O2
Molecular Weight414.39 g/mol
Exact Mass414.13
IUPAC Name2,2,2-trifluoro-1-[5-[2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-pyridinyl]ethanol
SMILESOC(c1cncc(-c2ccc3nc(-c4nc5c([nH]4)CCCC5)oc3c2)c1)C(F)(F)F
InChIInChI=1S/C21H17F3N4O2/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/h5-10,18,29H,1-4H2,(H,26,27)
InChIKeyTXZHFNVBWFIJNX-UHFFFAOYSA-N
XLogP4.75
TPSA87.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[5-[2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-pyridinyl]ethanol?
The IUPAC name of 2,2,2-trifluoro-1-[5-[2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-pyridinyl]ethanol (CID 122447477) is 2,2,2-trifluoro-1-[5-[2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-pyridinyl]ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-[5-[2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-pyridinyl]ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-[5-[2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-pyridinyl]ethanol is OC(c1cncc(-c2ccc3nc(-c4nc5c([nH]4)CCCC5)oc3c2)c1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[5-[2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-pyridinyl]ethanol?
The InChIKey is TXZHFNVBWFIJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O2/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/h5-10,18,29H,1-4H2,(H,26,27).
What are the key properties of 2,2,2-trifluoro-1-[5-[2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-pyridinyl]ethanol?
2,2,2-trifluoro-1-[5-[2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-pyridinyl]ethanol has a molecular weight of 414.39 g/mol, XLogP of 4.75, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[5-[2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-1,3-benzoxazol-6-yl]-3-pyridinyl]ethanol is sourced from PubChem (CID 122447477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).