2-[(1S,3S)-3-[[4-(trifluoromethyl)-1H-indazol-5-yl]oxy]cyclohexyl]isoindole-1,3-dione

C22H18F3N3O3 — CID 69431517

IUPAC2-[(1S,3S)-3-[[4-(trifluoromethyl)-1H-indazol-5-yl]oxy]cyclohexyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1[C@H]1CCC[C@H](Oc2ccc3[nH]ncc3c2C(F)(F)F)C1
InChIInChI=1S/C22H18F3N3O3/c23-22(24,25)19-16-11-26-27-17(16)8-9-18(19)31-13-5-3-4-12(10-13)28-20(29)14-6-1-2-7-15(14)21(28)30/h1-2,6-9,11-13H,3-5,10H2,(H,26,27)/t12-,13-/m0/s1
InChIKeyAHYJQUULYZGWCF-STQMWFEESA-N
MW429.40 g/mol
LogP4.57
Rot. Bonds3

About 2-[(1S,3S)-3-[[4-(trifluoromethyl)-1H-indazol-5-yl]oxy]cyclohexyl]isoindole-1,3-dione

2-[(1S,3S)-3-[[4-(trifluoromethyl)-1H-indazol-5-yl]oxy]cyclohexyl]isoindole-1,3-dione (PubChem CID 69431517) has the molecular formula C22H18F3N3O3 and a molecular weight of 429.40 g/mol. Its IUPAC name is 2-[(1S,3S)-3-[[4-(trifluoromethyl)-1H-indazol-5-yl]oxy]cyclohexyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(1S,3S)-3-[[4-(trifluoromethyl)-1H-indazol-5-yl]oxy]cyclohexyl]isoindole-1,3-dione
PubChem CID69431517
Molecular FormulaC22H18F3N3O3
Molecular Weight429.40 g/mol
Exact Mass429.13
IUPAC Name2-[(1S,3S)-3-[[4-(trifluoromethyl)-1H-indazol-5-yl]oxy]cyclohexyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1[C@H]1CCC[C@H](Oc2ccc3[nH]ncc3c2C(F)(F)F)C1
InChIInChI=1S/C22H18F3N3O3/c23-22(24,25)19-16-11-26-27-17(16)8-9-18(19)31-13-5-3-4-12(10-13)28-20(29)14-6-1-2-7-15(14)21(28)30/h1-2,6-9,11-13H,3-5,10H2,(H,26,27)/t12-,13-/m0/s1
InChIKeyAHYJQUULYZGWCF-STQMWFEESA-N
XLogP4.57
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(1S,3S)-3-[[4-(trifluoromethyl)-1H-indazol-5-yl]oxy]cyclohexyl]isoindole-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

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3S)-3-[[4-(trifluoromethyl)-1H-indazol-5-yl]oxy]cyclohexyl]isoindole-1,3-dione?
The IUPAC name of 2-[(1S,3S)-3-[[4-(trifluoromethyl)-1H-indazol-5-yl]oxy]cyclohexyl]isoindole-1,3-dione (CID 69431517) is 2-[(1S,3S)-3-[[4-(trifluoromethyl)-1H-indazol-5-yl]oxy]cyclohexyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(1S,3S)-3-[[4-(trifluoromethyl)-1H-indazol-5-yl]oxy]cyclohexyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(1S,3S)-3-[[4-(trifluoromethyl)-1H-indazol-5-yl]oxy]cyclohexyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1[C@H]1CCC[C@H](Oc2ccc3[nH]ncc3c2C(F)(F)F)C1.
What is the InChIKey of 2-[(1S,3S)-3-[[4-(trifluoromethyl)-1H-indazol-5-yl]oxy]cyclohexyl]isoindole-1,3-dione?
The InChIKey is AHYJQUULYZGWCF-STQMWFEESA-N. The full InChI is InChI=1S/C22H18F3N3O3/c23-22(24,25)19-16-11-26-27-17(16)8-9-18(19)31-13-5-3-4-12(10-13)28-20(29)14-6-1-2-7-15(14)21(28)30/h1-2,6-9,11-13H,3-5,10H2,(H,26,27)/t12-,13-/m0/s1.
What are the key properties of 2-[(1S,3S)-3-[[4-(trifluoromethyl)-1H-indazol-5-yl]oxy]cyclohexyl]isoindole-1,3-dione?
2-[(1S,3S)-3-[[4-(trifluoromethyl)-1H-indazol-5-yl]oxy]cyclohexyl]isoindole-1,3-dione has a molecular weight of 429.40 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3S)-3-[[4-(trifluoromethyl)-1H-indazol-5-yl]oxy]cyclohexyl]isoindole-1,3-dione is sourced from PubChem (CID 69431517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).