2-[(2S)-2-hydroxy-3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C23H28F3N3O4 — CID 11511074

IUPAC2-[(2S)-2-hydroxy-3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1C[C@@H](O)CN1CCN(c2ccccc2OCC(F)(F)F)CC1
InChIInChI=1S/C23H28F3N3O4/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/h1-4,7-8,16-18,30H,5-6,9-15H2/t16-,17?,18?/m0/s1
InChIKeyLRZXDVZRPHPZRQ-AOCRQIFASA-N
MW467.49 g/mol
LogP2.06
Rot. Bonds7

About 2-[(2S)-2-hydroxy-3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-[(2S)-2-hydroxy-3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 11511074) has the molecular formula C23H28F3N3O4 and a molecular weight of 467.49 g/mol. Its IUPAC name is 2-[(2S)-2-hydroxy-3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2S)-2-hydroxy-3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID11511074
Molecular FormulaC23H28F3N3O4
Molecular Weight467.49 g/mol
Exact Mass467.20
IUPAC Name2-[(2S)-2-hydroxy-3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1C[C@@H](O)CN1CCN(c2ccccc2OCC(F)(F)F)CC1
InChIInChI=1S/C23H28F3N3O4/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/h1-4,7-8,16-18,30H,5-6,9-15H2/t16-,17?,18?/m0/s1
InChIKeyLRZXDVZRPHPZRQ-AOCRQIFASA-N
XLogP2.06
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.49
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(2S)-2-hydroxy-3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione with MolForge

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

Launch Full Analysis

Related Compounds

2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 10454420
2-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 10390763
(3aS,7aR)-2-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 13304487
2-[3-[4-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11190585
2-[3-[4-(2-cyclopentyloxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 11539770
4-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 13304413
1-(3-bromopropyl)-4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazine
CID 70202671
(3aR,7aS)-2-[(2R)-2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 51642300
2-[3-[4-(2-cyclopentyloxy-5-fluorophenyl)piperazin-1-yl]-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 11684301
3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-1,3-thiazolidine-2,4-dione
CID 11554265
(3aR,7aR)-2-[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 124742317
5-methylidene-3-[3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]pyrimidine-2,4-dione;hydrochloride
CID 172652679

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-hydroxy-3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[(2S)-2-hydroxy-3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 11511074) is 2-[(2S)-2-hydroxy-3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[(2S)-2-hydroxy-3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[(2S)-2-hydroxy-3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1C2CC=CCC2C(=O)N1C[C@@H](O)CN1CCN(c2ccccc2OCC(F)(F)F)CC1.
What is the InChIKey of 2-[(2S)-2-hydroxy-3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is LRZXDVZRPHPZRQ-AOCRQIFASA-N. The full InChI is InChI=1S/C23H28F3N3O4/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/h1-4,7-8,16-18,30H,5-6,9-15H2/t16-,17?,18?/m0/s1.
What are the key properties of 2-[(2S)-2-hydroxy-3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-[(2S)-2-hydroxy-3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 467.49 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-hydroxy-3-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 11511074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).