1-hydroxy-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one

C21H24F3NO4 — CID 58255298

IUPAC1-hydroxy-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one
SMILESCC(CC(=O)C(O)c1ccc(C(C)(C)O)cc1)c1ccc(OCC(F)(F)F)cn1
InChIInChI=1S/C21H24F3NO4/c1-13(17-9-8-16(11-25-17)29-12-21(22,23)24)10-18(26)19(27)14-4-6-15(7-5-14)20(2,3)28/h4-9,11,13,19,27-28H,10,12H2,1-3H3
InChIKeyXKOCRJRMEKPEHL-UHFFFAOYSA-N
MW411.42 g/mol
LogP4.05
Rot. Bonds8

About 1-hydroxy-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one

1-hydroxy-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one (PubChem CID 58255298) has the molecular formula C21H24F3NO4 and a molecular weight of 411.42 g/mol. Its IUPAC name is 1-hydroxy-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one.

Molecular Properties

Compound Name1-hydroxy-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one
PubChem CID58255298
Molecular FormulaC21H24F3NO4
Molecular Weight411.42 g/mol
Exact Mass411.17
IUPAC Name1-hydroxy-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one
SMILESCC(CC(=O)C(O)c1ccc(C(C)(C)O)cc1)c1ccc(OCC(F)(F)F)cn1
InChIInChI=1S/C21H24F3NO4/c1-13(17-9-8-16(11-25-17)29-12-21(22,23)24)10-18(26)19(27)14-4-6-15(7-5-14)20(2,3)28/h4-9,11,13,19,27-28H,10,12H2,1-3H3
InChIKeyXKOCRJRMEKPEHL-UHFFFAOYSA-N
XLogP4.05
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one?
The IUPAC name of 1-hydroxy-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one (CID 58255298) is 1-hydroxy-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one.
What is the SMILES notation for 1-hydroxy-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one?
The canonical SMILES for 1-hydroxy-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one is CC(CC(=O)C(O)c1ccc(C(C)(C)O)cc1)c1ccc(OCC(F)(F)F)cn1.
What is the InChIKey of 1-hydroxy-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one?
The InChIKey is XKOCRJRMEKPEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3NO4/c1-13(17-9-8-16(11-25-17)29-12-21(22,23)24)10-18(26)19(27)14-4-6-15(7-5-14)20(2,3)28/h4-9,11,13,19,27-28H,10,12H2,1-3H3.
What are the key properties of 1-hydroxy-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one?
1-hydroxy-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one has a molecular weight of 411.42 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one is sourced from PubChem (CID 58255298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).