5-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione

C27H29F3N2O5S — CID 58143705

IUPAC5-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione
SMILESCC(C)(C)S(=O)(=O)CC1CCN(C(=O)Cc2ccc3c(c2)C(=O)N(c2ccc(C(F)(F)F)cc2)C3=O)CC1
InChIInChI=1S/C27H29F3N2O5S/c1-26(2,3)38(36,37)16-17-10-12-31(13-11-17)23(33)15-18-4-9-21-22(14-18)25(35)32(24(21)34)20-7-5-19(6-8-20)27(28,29)30/h4-9,14,17H,10-13,15-16H2,1-3H3
InChIKeyFCOVHXQVRHFSLF-UHFFFAOYSA-N
MW550.60 g/mol
LogP4.50
Rot. Bonds5

About 5-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione

5-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione (PubChem CID 58143705) has the molecular formula C27H29F3N2O5S and a molecular weight of 550.60 g/mol. Its IUPAC name is 5-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione
PubChem CID58143705
Molecular FormulaC27H29F3N2O5S
Molecular Weight550.60 g/mol
Exact Mass550.17
IUPAC Name5-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione
SMILESCC(C)(C)S(=O)(=O)CC1CCN(C(=O)Cc2ccc3c(c2)C(=O)N(c2ccc(C(F)(F)F)cc2)C3=O)CC1
InChIInChI=1S/C27H29F3N2O5S/c1-26(2,3)38(36,37)16-17-10-12-31(13-11-17)23(33)15-18-4-9-21-22(14-18)25(35)32(24(21)34)20-7-5-19(6-8-20)27(28,29)30/h4-9,14,17H,10-13,15-16H2,1-3H3
InChIKeyFCOVHXQVRHFSLF-UHFFFAOYSA-N
XLogP4.50
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.60
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-3,4-dimethylbenzamide
CID 2812625
N-cyclopropyl-4-methyl-3-(1',1',2-trioxospiro[1H-indole-3,4'-thiane]-6-yl)benzamide
CID 44250416
2-[[4-[2-[4-(2-Methylsulfonylphenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione
CID 85469754
8-(2-Methylbenzoyl)-4-phenyl-1lambda-thia-4,8-diazaspiro[4.5]decane-1,1,3-trione
CID 91923827
1-(Ethanesulfonyl)-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}-2,3-dihydro-1H-indole
CID 16016065
5-[(2-ethylpiperidin-1-yl)carbonyl]-2-(4-methylphenyl)-1H-isoindole-1,3(2H)-dione
CID 3587242
4-(methylsulfonylmethyl)-N-(3-oxo-1,2-dihydroisoindol-5-yl)benzamide
CID 52795671
8-(3-Fluoro-4-methylbenzoyl)-4-phenyl-1lambda-thia-4,8-diazaspiro[4.5]decane-1,1,3-trione
CID 91911651
8-(2,4-Dimethylbenzoyl)-4-phenyl-1lambda-thia-4,8-diazaspiro[4.5]decane-1,1,3-trione
CID 91923815
2-(4-Methylphenyl)-5-(2-methylpiperidine-1-carbonyl)isoindole-1,3-dione
CID 4220719
2-({4-[Methyl(methylsulfonyl)amino]phenyl}methyl)benzo[c]azoline-1,3-dione
CID 1253624
2,3-Dihydroindol-1-yl-[3-(methylsulfonylmethyl)phenyl]methanone
CID 16273060

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione?
The IUPAC name of 5-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione (CID 58143705) is 5-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione.
What is the SMILES notation for 5-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione?
The canonical SMILES for 5-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione is CC(C)(C)S(=O)(=O)CC1CCN(C(=O)Cc2ccc3c(c2)C(=O)N(c2ccc(C(F)(F)F)cc2)C3=O)CC1.
What is the InChIKey of 5-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione?
The InChIKey is FCOVHXQVRHFSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N2O5S/c1-26(2,3)38(36,37)16-17-10-12-31(13-11-17)23(33)15-18-4-9-21-22(14-18)25(35)32(24(21)34)20-7-5-19(6-8-20)27(28,29)30/h4-9,14,17H,10-13,15-16H2,1-3H3.
What are the key properties of 5-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione?
5-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione has a molecular weight of 550.60 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-oxoethyl]-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 58143705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).