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

C24H27F3N2O3 — CID 122194672

IUPAC2-[1-[2-hydroxy-3-[[4-(trifluoromethyl)phenyl]methoxy]propyl]piperidin-4-yl]-3H-isoindol-1-one
SMILESO=C1c2ccccc2CN1C1CCN(CC(O)COCc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C24H27F3N2O3/c25-24(26,27)19-7-5-17(6-8-19)15-32-16-21(30)14-28-11-9-20(10-12-28)29-13-18-3-1-2-4-22(18)23(29)31/h1-8,20-21,30H,9-16H2
InChIKeyVSBWCQACGPVKBT-UHFFFAOYSA-N
MW448.49 g/mol
LogP3.70
Rot. Bonds7

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

2-[1-[2-hydroxy-3-[[4-(trifluoromethyl)phenyl]methoxy]propyl]piperidin-4-yl]-3H-isoindol-1-one (PubChem CID 122194672) has the molecular formula C24H27F3N2O3 and a molecular weight of 448.49 g/mol. Its IUPAC name is 2-[1-[2-hydroxy-3-[[4-(trifluoromethyl)phenyl]methoxy]propyl]piperidin-4-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[1-[2-hydroxy-3-[[4-(trifluoromethyl)phenyl]methoxy]propyl]piperidin-4-yl]-3H-isoindol-1-one
PubChem CID122194672
Molecular FormulaC24H27F3N2O3
Molecular Weight448.49 g/mol
Exact Mass448.20
IUPAC Name2-[1-[2-hydroxy-3-[[4-(trifluoromethyl)phenyl]methoxy]propyl]piperidin-4-yl]-3H-isoindol-1-one
SMILESO=C1c2ccccc2CN1C1CCN(CC(O)COCc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C24H27F3N2O3/c25-24(26,27)19-7-5-17(6-8-19)15-32-16-21(30)14-28-11-9-20(10-12-28)29-13-18-3-1-2-4-22(18)23(29)31/h1-8,20-21,30H,9-16H2
InChIKeyVSBWCQACGPVKBT-UHFFFAOYSA-N
XLogP3.70
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[1-[2-hydroxy-3-[[4-(trifluoromethyl)phenyl]methoxy]propyl]piperidin-4-yl]-3H-isoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-hydroxy-3-[[4-(trifluoromethyl)phenyl]methoxy]propyl]piperidin-4-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[1-[2-hydroxy-3-[[4-(trifluoromethyl)phenyl]methoxy]propyl]piperidin-4-yl]-3H-isoindol-1-one (CID 122194672) is 2-[1-[2-hydroxy-3-[[4-(trifluoromethyl)phenyl]methoxy]propyl]piperidin-4-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[1-[2-hydroxy-3-[[4-(trifluoromethyl)phenyl]methoxy]propyl]piperidin-4-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[1-[2-hydroxy-3-[[4-(trifluoromethyl)phenyl]methoxy]propyl]piperidin-4-yl]-3H-isoindol-1-one is O=C1c2ccccc2CN1C1CCN(CC(O)COCc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 2-[1-[2-hydroxy-3-[[4-(trifluoromethyl)phenyl]methoxy]propyl]piperidin-4-yl]-3H-isoindol-1-one?
The InChIKey is VSBWCQACGPVKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N2O3/c25-24(26,27)19-7-5-17(6-8-19)15-32-16-21(30)14-28-11-9-20(10-12-28)29-13-18-3-1-2-4-22(18)23(29)31/h1-8,20-21,30H,9-16H2.
What are the key properties of 2-[1-[2-hydroxy-3-[[4-(trifluoromethyl)phenyl]methoxy]propyl]piperidin-4-yl]-3H-isoindol-1-one?
2-[1-[2-hydroxy-3-[[4-(trifluoromethyl)phenyl]methoxy]propyl]piperidin-4-yl]-3H-isoindol-1-one has a molecular weight of 448.49 g/mol, XLogP of 3.70, 7 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-[[4-(trifluoromethyl)phenyl]methoxy]propyl]piperidin-4-yl]-3H-isoindol-1-one is sourced from PubChem (CID 122194672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).