5-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione

C27H28F3NO5S — CID 58143760

IUPAC5-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione
SMILESCC(C)S(=O)(=O)CC1CCC(C(=O)Cc2ccc3c(c2)C(=O)N(c2ccc(C(F)(F)F)cc2)C3=O)CC1
InChIInChI=1S/C27H28F3NO5S/c1-16(2)37(35,36)15-17-3-6-19(7-4-17)24(32)14-18-5-12-22-23(13-18)26(34)31(25(22)33)21-10-8-20(9-11-21)27(28,29)30/h5,8-13,16-17,19H,3-4,6-7,14-15H2,1-2H3
InChIKeyHJUZUKURSWMQEG-UHFFFAOYSA-N
MW535.58 g/mol
LogP5.25
Rot. Bonds7

About 5-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione

5-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione (PubChem CID 58143760) has the molecular formula C27H28F3NO5S and a molecular weight of 535.58 g/mol. Its IUPAC name is 5-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione
PubChem CID58143760
Molecular FormulaC27H28F3NO5S
Molecular Weight535.58 g/mol
Exact Mass535.16
IUPAC Name5-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione
SMILESCC(C)S(=O)(=O)CC1CCC(C(=O)Cc2ccc3c(c2)C(=O)N(c2ccc(C(F)(F)F)cc2)C3=O)CC1
InChIInChI=1S/C27H28F3NO5S/c1-16(2)37(35,36)15-17-3-6-19(7-4-17)24(32)14-18-5-12-22-23(13-18)26(34)31(25(22)33)21-10-8-20(9-11-21)27(28,29)30/h5,8-13,16-17,19H,3-4,6-7,14-15H2,1-2H3
InChIKeyHJUZUKURSWMQEG-UHFFFAOYSA-N
XLogP5.25
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.58
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]-2-[4-(trifluoromethyl)phenyl]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-{4-methyl-3-[(2-methylpropyl)sulfanyl]-5-(phenylsulfonyl)phenyl}-1H-isoindole-1,3(2H)-dione
CID 1204970
2,3-Diphenyl-3-(trifluoromethylsulfanylmethyl)isoindol-1-one
CID 122216718
2-[4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-methylphenyl]-4-methylsulfonylisoindole-1,3-dione
CID 18006407
N-[1,3-dioxo-2-[4-(trifluoromethyl)phenyl]isoindol-5-yl]-4-(propan-2-ylsulfonylamino)benzamide
CID 20629319
5-[2-[4-(Tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 58143705
5-[2-[4-(Tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 58144321
5-(7-Tert-butylsulfonyl-2-oxoheptyl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 58144523
5-[2-Oxo-2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 58144958
5-(2-Oxo-7-propan-2-ylsulfonylheptyl)-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 58145605
5-[2-Oxo-2-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 58145746
(1R,2S)-2-(4-fluorophenyl)-1'-[[3-(2-methylsulfonylacetyl)phenyl]methyl]spiro[cyclopropane-1,3'-indole]-2'-one
CID 58305303
(1S,2R)-2-(4-fluorophenyl)-1'-[[3-(2-methylsulfonylacetyl)phenyl]methyl]spiro[cyclopropane-1,3'-indole]-2'-one
CID 58305338

Frequently Asked Questions

What is the IUPAC name of 5-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione?
The IUPAC name of 5-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione (CID 58143760) is 5-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione.
What is the SMILES notation for 5-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione?
The canonical SMILES for 5-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione is CC(C)S(=O)(=O)CC1CCC(C(=O)Cc2ccc3c(c2)C(=O)N(c2ccc(C(F)(F)F)cc2)C3=O)CC1.
What is the InChIKey of 5-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione?
The InChIKey is HJUZUKURSWMQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3NO5S/c1-16(2)37(35,36)15-17-3-6-19(7-4-17)24(32)14-18-5-12-22-23(13-18)26(34)31(25(22)33)21-10-8-20(9-11-21)27(28,29)30/h5,8-13,16-17,19H,3-4,6-7,14-15H2,1-2H3.
What are the key properties of 5-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione?
5-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione has a molecular weight of 535.58 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 58143760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).