5-[1-(2-hydroxy-4,6-dimethoxyphenyl)-3-oxo-3-[3-(trifluoromethyl)piperidin-1-yl]propyl]-2,3-dihydroisoindol-1-one

C25H27F3N2O5 — CID 71509283

IUPAC5-[1-(2-hydroxy-4,6-dimethoxyphenyl)-3-oxo-3-[3-(trifluoromethyl)piperidin-1-yl]propyl]-2,3-dihydroisoindol-1-one
SMILESCOc1cc(O)c(C(CC(=O)N2CCCC(C(F)(F)F)C2)c2ccc3c(c2)CNC3=O)c(OC)c1
InChIInChI=1S/C25H27F3N2O5/c1-34-17-9-20(31)23(21(10-17)35-2)19(14-5-6-18-15(8-14)12-29-24(18)33)11-22(32)30-7-3-4-16(13-30)25(26,27)28/h5-6,8-10,16,19,31H,3-4,7,11-13H2,1-2H3,(H,29,33)
InChIKeyQLQNTMRPOUIQLE-UHFFFAOYSA-N
MW492.49 g/mol
LogP3.98
Rot. Bonds6

About 5-[1-(2-hydroxy-4,6-dimethoxyphenyl)-3-oxo-3-[3-(trifluoromethyl)piperidin-1-yl]propyl]-2,3-dihydroisoindol-1-one

5-[1-(2-hydroxy-4,6-dimethoxyphenyl)-3-oxo-3-[3-(trifluoromethyl)piperidin-1-yl]propyl]-2,3-dihydroisoindol-1-one (PubChem CID 71509283) has the molecular formula C25H27F3N2O5 and a molecular weight of 492.49 g/mol. Its IUPAC name is 5-[1-(2-hydroxy-4,6-dimethoxyphenyl)-3-oxo-3-[3-(trifluoromethyl)piperidin-1-yl]propyl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name5-[1-(2-hydroxy-4,6-dimethoxyphenyl)-3-oxo-3-[3-(trifluoromethyl)piperidin-1-yl]propyl]-2,3-dihydroisoindol-1-one
PubChem CID71509283
Molecular FormulaC25H27F3N2O5
Molecular Weight492.49 g/mol
Exact Mass492.19
IUPAC Name5-[1-(2-hydroxy-4,6-dimethoxyphenyl)-3-oxo-3-[3-(trifluoromethyl)piperidin-1-yl]propyl]-2,3-dihydroisoindol-1-one
SMILESCOc1cc(O)c(C(CC(=O)N2CCCC(C(F)(F)F)C2)c2ccc3c(c2)CNC3=O)c(OC)c1
InChIInChI=1S/C25H27F3N2O5/c1-34-17-9-20(31)23(21(10-17)35-2)19(14-5-6-18-15(8-14)12-29-24(18)33)11-22(32)30-7-3-4-16(13-30)25(26,27)28/h5-6,8-10,16,19,31H,3-4,7,11-13H2,1-2H3,(H,29,33)
InChIKeyQLQNTMRPOUIQLE-UHFFFAOYSA-N
XLogP3.98
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.49
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-hydroxy-4,6-dimethoxyphenyl)-3-oxo-3-[3-(trifluoromethyl)piperidin-1-yl]propyl]-2,3-dihydroisoindol-1-one?
The IUPAC name of 5-[1-(2-hydroxy-4,6-dimethoxyphenyl)-3-oxo-3-[3-(trifluoromethyl)piperidin-1-yl]propyl]-2,3-dihydroisoindol-1-one (CID 71509283) is 5-[1-(2-hydroxy-4,6-dimethoxyphenyl)-3-oxo-3-[3-(trifluoromethyl)piperidin-1-yl]propyl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 5-[1-(2-hydroxy-4,6-dimethoxyphenyl)-3-oxo-3-[3-(trifluoromethyl)piperidin-1-yl]propyl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 5-[1-(2-hydroxy-4,6-dimethoxyphenyl)-3-oxo-3-[3-(trifluoromethyl)piperidin-1-yl]propyl]-2,3-dihydroisoindol-1-one is COc1cc(O)c(C(CC(=O)N2CCCC(C(F)(F)F)C2)c2ccc3c(c2)CNC3=O)c(OC)c1.
What is the InChIKey of 5-[1-(2-hydroxy-4,6-dimethoxyphenyl)-3-oxo-3-[3-(trifluoromethyl)piperidin-1-yl]propyl]-2,3-dihydroisoindol-1-one?
The InChIKey is QLQNTMRPOUIQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N2O5/c1-34-17-9-20(31)23(21(10-17)35-2)19(14-5-6-18-15(8-14)12-29-24(18)33)11-22(32)30-7-3-4-16(13-30)25(26,27)28/h5-6,8-10,16,19,31H,3-4,7,11-13H2,1-2H3,(H,29,33).
What are the key properties of 5-[1-(2-hydroxy-4,6-dimethoxyphenyl)-3-oxo-3-[3-(trifluoromethyl)piperidin-1-yl]propyl]-2,3-dihydroisoindol-1-one?
5-[1-(2-hydroxy-4,6-dimethoxyphenyl)-3-oxo-3-[3-(trifluoromethyl)piperidin-1-yl]propyl]-2,3-dihydroisoindol-1-one has a molecular weight of 492.49 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-hydroxy-4,6-dimethoxyphenyl)-3-oxo-3-[3-(trifluoromethyl)piperidin-1-yl]propyl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 71509283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).