1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propan-2-one

C23H26F3N3O4 — CID 91387489

IUPAC1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propan-2-one
SMILESO=C(CN1CCN(c2ccccc2OCC(F)(F)F)CC1)Cn1c(O)c2c(c1O)CC=CC2
InChIInChI=1S/C23H26F3N3O4/c24-23(25,26)15-33-20-8-4-3-7-19(20)28-11-9-27(10-12-28)13-16(30)14-29-21(31)17-5-1-2-6-18(17)22(29)32/h1-4,7-8,31-32H,5-6,9-15H2
InChIKeyBFPWLDWDQBVSMZ-UHFFFAOYSA-N
MW465.47 g/mol
LogP2.89
Rot. Bonds7

About 1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propan-2-one

1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propan-2-one (PubChem CID 91387489) has the molecular formula C23H26F3N3O4 and a molecular weight of 465.47 g/mol. Its IUPAC name is 1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propan-2-one.

Molecular Properties

Compound Name1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propan-2-one
PubChem CID91387489
Molecular FormulaC23H26F3N3O4
Molecular Weight465.47 g/mol
Exact Mass465.19
IUPAC Name1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propan-2-one
SMILESO=C(CN1CCN(c2ccccc2OCC(F)(F)F)CC1)Cn1c(O)c2c(c1O)CC=CC2
InChIInChI=1S/C23H26F3N3O4/c24-23(25,26)15-33-20-8-4-3-7-19(20)28-11-9-27(10-12-28)13-16(30)14-29-21(31)17-5-1-2-6-18(17)22(29)32/h1-4,7-8,31-32H,5-6,9-15H2
InChIKeyBFPWLDWDQBVSMZ-UHFFFAOYSA-N
XLogP2.89
TPSA78.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.47
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[3-[4-(2-Propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol
CID 91051361
6-(1,3-Dihydroxy-4,5-dihydroisoindol-2-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 54119898
3-[Cyclopropyl(methyl)amino]-1-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4-methylpyrrole-2,5-diol
CID 90694357
1-[3-[4-(5-Fluoro-2-propoxyphenyl)piperazin-1-yl]propyl]-3-methyl-4-(methylamino)pyrrole-2,5-diol
CID 90695681
1-[3-[4-(5-Fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3,4-dimethylpyrrole-2,5-diol
CID 90696305
1-[3-[4-(2-Propan-2-yloxyphenyl)piperazin-1-yl]propyl]-3-(3,3,3-trifluoropropyl)pyrrole-2,5-diol
CID 90728608
3-[(Cyclopropylamino)methyl]-1-[3-[4-[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrrole-2,5-diol
CID 90737414
2-[3-[4-(2-Cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 90755399
2-[3-[4-[2-(2,2,3,3-Tetrafluoropropoxy)phenyl]piperazin-1-yl]propyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 90769828
2-[3-[4-(4-Fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-4,7-dihydroisoindole-1,3-diol
CID 90784410
[7-Acetyloxy-2-[3-[4-(5-fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dihydroxy-4,7-dihydroisoindol-4-yl] acetate
CID 90788634
2-[3-[4-(5-Fluoro-2-propan-2-yloxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-4,5,6,7-tetrahydroisoindole-1,3,5,6-tetrol
CID 90823468

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propan-2-one?
The IUPAC name of 1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propan-2-one (CID 91387489) is 1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propan-2-one.
What is the SMILES notation for 1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propan-2-one?
The canonical SMILES for 1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propan-2-one is O=C(CN1CCN(c2ccccc2OCC(F)(F)F)CC1)Cn1c(O)c2c(c1O)CC=CC2.
What is the InChIKey of 1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propan-2-one?
The InChIKey is BFPWLDWDQBVSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O4/c24-23(25,26)15-33-20-8-4-3-7-19(20)28-11-9-27(10-12-28)13-16(30)14-29-21(31)17-5-1-2-6-18(17)22(29)32/h1-4,7-8,31-32H,5-6,9-15H2.
What are the key properties of 1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propan-2-one?
1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propan-2-one has a molecular weight of 465.47 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dihydroxy-4,7-dihydroisoindol-2-yl)-3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propan-2-one is sourced from PubChem (CID 91387489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).