2-[(2S)-1-cyclohexyl-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]isoindole-1,3-dione

C24H22F3NO3 — CID 166441777

IUPAC2-[(2S)-1-cyclohexyl-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]isoindole-1,3-dione
SMILESO=C(C1CCCCC1)[C@H](Cc1ccc(C(F)(F)F)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H22F3NO3/c25-24(26,27)17-12-10-15(11-13-17)14-20(21(29)16-6-2-1-3-7-16)28-22(30)18-8-4-5-9-19(18)23(28)31/h4-5,8-13,16,20H,1-3,6-7,14H2/t20-/m0/s1
InChIKeyHFEUIAWUPVPFNT-FQEVSTJZSA-N
MW429.44 g/mol
LogP5.06
Rot. Bonds5

About 2-[(2S)-1-cyclohexyl-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]isoindole-1,3-dione

2-[(2S)-1-cyclohexyl-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]isoindole-1,3-dione (PubChem CID 166441777) has the molecular formula C24H22F3NO3 and a molecular weight of 429.44 g/mol. Its IUPAC name is 2-[(2S)-1-cyclohexyl-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2S)-1-cyclohexyl-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]isoindole-1,3-dione
PubChem CID166441777
Molecular FormulaC24H22F3NO3
Molecular Weight429.44 g/mol
Exact Mass429.16
IUPAC Name2-[(2S)-1-cyclohexyl-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]isoindole-1,3-dione
SMILESO=C(C1CCCCC1)[C@H](Cc1ccc(C(F)(F)F)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H22F3NO3/c25-24(26,27)17-12-10-15(11-13-17)14-20(21(29)16-6-2-1-3-7-16)28-22(30)18-8-4-5-9-19(18)23(28)31/h4-5,8-13,16,20H,1-3,6-7,14H2/t20-/m0/s1
InChIKeyHFEUIAWUPVPFNT-FQEVSTJZSA-N
XLogP5.06
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.44
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(2S)-1-cyclohexyl-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]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

Related Compounds

2-((1-(2-(4-Fluorophenyl)-2-oxoethyl)-4-piperidinyl)methyl)-2,3-dihydro-1H-isoindol-1-one
CID 9799284
Pyrrolidine, 1-(o-benzoylbenzoyl)-
CID 208220
alpha-Phthalimidopropiophenone
CID 519663
N-Cyclohexylphthalimide
CID 225739
Phthalimidoacetone
CID 235046
2-[2-(4-fluorophenyl)-2-oxoethyl]-1H-isoindole-1,3(2H)-dione
CID 2815202
4,5,6,7-tetrafluoro-2-[(1S)-1-phenylethyl]-2,3-dihydro-1H-isoindole-1,3-dione
CID 9883659
N-(3-Phenylallyl)phthalimide
CID 5389074
2-(2-oxo-2-phenylethyl)-1H-isoindole-1,3(2H)-dione
CID 243038
2-[2-(1-Cyclohexen-1-yl)ethyl]-1H-isoindole-1,3(2H)-dione
CID 572777
N-phenethyl phthalimide
CID 348641
2-(1-phenylpropan-2-yl)-1H-isoindole-1,3(2H)-dione
CID 2912769

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-cyclohexyl-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(2S)-1-cyclohexyl-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]isoindole-1,3-dione (CID 166441777) is 2-[(2S)-1-cyclohexyl-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2S)-1-cyclohexyl-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2S)-1-cyclohexyl-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]isoindole-1,3-dione is O=C(C1CCCCC1)[C@H](Cc1ccc(C(F)(F)F)cc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(2S)-1-cyclohexyl-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]isoindole-1,3-dione?
The InChIKey is HFEUIAWUPVPFNT-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H22F3NO3/c25-24(26,27)17-12-10-15(11-13-17)14-20(21(29)16-6-2-1-3-7-16)28-22(30)18-8-4-5-9-19(18)23(28)31/h4-5,8-13,16,20H,1-3,6-7,14H2/t20-/m0/s1.
What are the key properties of 2-[(2S)-1-cyclohexyl-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]isoindole-1,3-dione?
2-[(2S)-1-cyclohexyl-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]isoindole-1,3-dione has a molecular weight of 429.44 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-cyclohexyl-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 166441777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).