2-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperidin-4-ylimidazol-1-yl]ethanol;2,2,2-trifluoroacetic acid

C19H20F7N3O3 — CID 89442552

IUPAC2-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperidin-4-ylimidazol-1-yl]ethanol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OCCn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCNCC1
InChIInChI=1S/C17H19F4N3O.C2HF3O2/c18-14-2-1-12(9-13(14)17(19,20)21)15-10-24(7-8-25)16(23-15)11-3-5-22-6-4-11;3-2(4,5)1(6)7/h1-2,9-11,22,25H,3-8H2;(H,6,7)
InChIKeyXRGXGVMLIKUDBO-UHFFFAOYSA-N
MW471.37 g/mol
LogP3.80
Rot. Bonds4

About 2-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperidin-4-ylimidazol-1-yl]ethanol;2,2,2-trifluoroacetic acid

2-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperidin-4-ylimidazol-1-yl]ethanol;2,2,2-trifluoroacetic acid (PubChem CID 89442552) has the molecular formula C19H20F7N3O3 and a molecular weight of 471.37 g/mol. Its IUPAC name is 2-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperidin-4-ylimidazol-1-yl]ethanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperidin-4-ylimidazol-1-yl]ethanol;2,2,2-trifluoroacetic acid
PubChem CID89442552
Molecular FormulaC19H20F7N3O3
Molecular Weight471.37 g/mol
Exact Mass471.14
IUPAC Name2-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperidin-4-ylimidazol-1-yl]ethanol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OCCn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCNCC1
InChIInChI=1S/C17H19F4N3O.C2HF3O2/c18-14-2-1-12(9-13(14)17(19,20)21)15-10-24(7-8-25)16(23-15)11-3-5-22-6-4-11;3-2(4,5)1(6)7/h1-2,9-11,22,25H,3-8H2;(H,6,7)
InChIKeyXRGXGVMLIKUDBO-UHFFFAOYSA-N
XLogP3.80
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.37
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperidin-4-ylimidazol-1-yl]ethanol;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperidin-4-ylimidazol-1-yl]ethanol;2,2,2-trifluoroacetic acid (CID 89442552) is 2-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperidin-4-ylimidazol-1-yl]ethanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperidin-4-ylimidazol-1-yl]ethanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperidin-4-ylimidazol-1-yl]ethanol;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.OCCn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCNCC1.
What is the InChIKey of 2-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperidin-4-ylimidazol-1-yl]ethanol;2,2,2-trifluoroacetic acid?
The InChIKey is XRGXGVMLIKUDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F4N3O.C2HF3O2/c18-14-2-1-12(9-13(14)17(19,20)21)15-10-24(7-8-25)16(23-15)11-3-5-22-6-4-11;3-2(4,5)1(6)7/h1-2,9-11,22,25H,3-8H2;(H,6,7).
What are the key properties of 2-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperidin-4-ylimidazol-1-yl]ethanol;2,2,2-trifluoroacetic acid?
2-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperidin-4-ylimidazol-1-yl]ethanol;2,2,2-trifluoroacetic acid has a molecular weight of 471.37 g/mol, XLogP of 3.80, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperidin-4-ylimidazol-1-yl]ethanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 89442552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).