2-[1-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]piperidin-4-yl]-3H-isoindol-1-one

C23H25F3N2O3 — CID 122194669

IUPAC2-[1-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]piperidin-4-yl]-3H-isoindol-1-one
SMILESO=C1c2ccccc2CN1C1CCN(CC(O)COc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H25F3N2O3/c24-23(25,26)17-5-3-6-20(12-17)31-15-19(29)14-27-10-8-18(9-11-27)28-13-16-4-1-2-7-21(16)22(28)30/h1-7,12,18-19,29H,8-11,13-15H2
InChIKeyTTWDLOQNOSMNMX-UHFFFAOYSA-N
MW434.46 g/mol
LogP3.57
Rot. Bonds6

About 2-[1-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]piperidin-4-yl]-3H-isoindol-1-one

2-[1-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]piperidin-4-yl]-3H-isoindol-1-one (PubChem CID 122194669) has the molecular formula C23H25F3N2O3 and a molecular weight of 434.46 g/mol. Its IUPAC name is 2-[1-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]piperidin-4-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[1-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]piperidin-4-yl]-3H-isoindol-1-one
PubChem CID122194669
Molecular FormulaC23H25F3N2O3
Molecular Weight434.46 g/mol
Exact Mass434.18
IUPAC Name2-[1-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]piperidin-4-yl]-3H-isoindol-1-one
SMILESO=C1c2ccccc2CN1C1CCN(CC(O)COc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H25F3N2O3/c24-23(25,26)17-5-3-6-20(12-17)31-15-19(29)14-27-10-8-18(9-11-27)28-13-16-4-1-2-7-21(16)22(28)30/h1-7,12,18-19,29H,8-11,13-15H2
InChIKeyTTWDLOQNOSMNMX-UHFFFAOYSA-N
XLogP3.57
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]piperidin-4-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[1-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]piperidin-4-yl]-3H-isoindol-1-one (CID 122194669) is 2-[1-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]piperidin-4-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[1-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]piperidin-4-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[1-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]piperidin-4-yl]-3H-isoindol-1-one is O=C1c2ccccc2CN1C1CCN(CC(O)COc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-[1-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]piperidin-4-yl]-3H-isoindol-1-one?
The InChIKey is TTWDLOQNOSMNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O3/c24-23(25,26)17-5-3-6-20(12-17)31-15-19(29)14-27-10-8-18(9-11-27)28-13-16-4-1-2-7-21(16)22(28)30/h1-7,12,18-19,29H,8-11,13-15H2.
What are the key properties of 2-[1-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]piperidin-4-yl]-3H-isoindol-1-one?
2-[1-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]piperidin-4-yl]-3H-isoindol-1-one has a molecular weight of 434.46 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]piperidin-4-yl]-3H-isoindol-1-one is sourced from PubChem (CID 122194669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).