[4-[2-(4-methylsulfonylphenyl)-6-(trifluoromethylsulfonyloxy)naphthalen-1-yl]oxyphenyl] 4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate

C42H35F3N4O11S2 — CID 171446728

IUPAC[4-[2-(4-methylsulfonylphenyl)-6-(trifluoromethylsulfonyloxy)naphthalen-1-yl]oxyphenyl] 4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate
SMILESCS(=O)(=O)c1ccc(-c2ccc3cc(OS(=O)(=O)C(F)(F)F)ccc3c2Oc2ccc(OC(=O)N3CCN(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)cc2)cc1
InChIInChI=1S/C42H35F3N4O11S2/c1-61(54,55)32-11-2-25(3-12-32)33-13-4-26-23-31(60-62(56,57)42(43,44)45)10-15-34(26)38(33)58-29-6-8-30(9-7-29)59-41(53)48-20-18-47(19-21-48)28-5-14-35-27(22-28)24-49(40(35)52)36-16-17-37(50)46-39(36)51/h2-15,22-23,36H,16-21,24H2,1H3,(H,46,50,51)
InChIKeyMQLSWGHFCXUCJT-UHFFFAOYSA-N
MW892.89 g/mol
LogP6.01
Rot. Bonds9

About [4-[2-(4-methylsulfonylphenyl)-6-(trifluoromethylsulfonyloxy)naphthalen-1-yl]oxyphenyl] 4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate

[4-[2-(4-methylsulfonylphenyl)-6-(trifluoromethylsulfonyloxy)naphthalen-1-yl]oxyphenyl] 4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate (PubChem CID 171446728) has the molecular formula C42H35F3N4O11S2 and a molecular weight of 892.89 g/mol. Its IUPAC name is [4-[2-(4-methylsulfonylphenyl)-6-(trifluoromethylsulfonyloxy)naphthalen-1-yl]oxyphenyl] 4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Name[4-[2-(4-methylsulfonylphenyl)-6-(trifluoromethylsulfonyloxy)naphthalen-1-yl]oxyphenyl] 4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate
PubChem CID171446728
Molecular FormulaC42H35F3N4O11S2
Molecular Weight892.89 g/mol
Exact Mass892.17
IUPAC Name[4-[2-(4-methylsulfonylphenyl)-6-(trifluoromethylsulfonyloxy)naphthalen-1-yl]oxyphenyl] 4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate
SMILESCS(=O)(=O)c1ccc(-c2ccc3cc(OS(=O)(=O)C(F)(F)F)ccc3c2Oc2ccc(OC(=O)N3CCN(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)cc2)cc1
InChIInChI=1S/C42H35F3N4O11S2/c1-61(54,55)32-11-2-25(3-12-32)33-13-4-26-23-31(60-62(56,57)42(43,44)45)10-15-34(26)38(33)58-29-6-8-30(9-7-29)59-41(53)48-20-18-47(19-21-48)28-5-14-35-27(22-28)24-49(40(35)52)36-16-17-37(50)46-39(36)51/h2-15,22-23,36H,16-21,24H2,1H3,(H,46,50,51)
InChIKeyMQLSWGHFCXUCJT-UHFFFAOYSA-N
XLogP6.01
TPSA186.00 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500892.89
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[5-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]phenoxy]-6-methylsulfonylnaphthalen-2-yl] trifluoromethanesulfonate
CID 171446835
N-[[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]phenyl]methyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 177202016
N-[[3-[[[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]acetyl]amino]methyl]phenyl]methyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 177202026
2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]-N-[[3-[[1-[5-[4-(trifluoromethyl)phenoxy]naphthalen-2-yl]ethylamino]methyl]phenyl]methyl]acetamide
CID 177202123
N-[[3-[[[2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]acetyl]amino]methyl]phenyl]methyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 177202329
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[2-[(2S,5R)-4-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]acetamide
CID 170775304
5-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethoxy]phenoxy]-6-(4-methylsulfonylphenyl)naphthalene-2-carbonitrile
CID 170775316
2-(2,6-Dioxopiperidin-3-yl)-5-[2-[2-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethylamino]ethoxy]ethylamino]isoindole-1,3-dione
CID 171058144
3-[7-[4-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171058145
2-(2,6-Dioxopiperidin-3-yl)-5-[4-[2-[ethyl-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]amino]acetyl]piperazin-1-yl]isoindole-1,3-dione
CID 171058146
3-[6-[4-[2-[4-[6-methoxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171058147
3-[5-[4-[2-[(2R,5S)-4-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171058148

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-methylsulfonylphenyl)-6-(trifluoromethylsulfonyloxy)naphthalen-1-yl]oxyphenyl] 4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate?
The IUPAC name of [4-[2-(4-methylsulfonylphenyl)-6-(trifluoromethylsulfonyloxy)naphthalen-1-yl]oxyphenyl] 4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate (CID 171446728) is [4-[2-(4-methylsulfonylphenyl)-6-(trifluoromethylsulfonyloxy)naphthalen-1-yl]oxyphenyl] 4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for [4-[2-(4-methylsulfonylphenyl)-6-(trifluoromethylsulfonyloxy)naphthalen-1-yl]oxyphenyl] 4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate?
The canonical SMILES for [4-[2-(4-methylsulfonylphenyl)-6-(trifluoromethylsulfonyloxy)naphthalen-1-yl]oxyphenyl] 4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate is CS(=O)(=O)c1ccc(-c2ccc3cc(OS(=O)(=O)C(F)(F)F)ccc3c2Oc2ccc(OC(=O)N3CCN(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)cc2)cc1.
What is the InChIKey of [4-[2-(4-methylsulfonylphenyl)-6-(trifluoromethylsulfonyloxy)naphthalen-1-yl]oxyphenyl] 4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate?
The InChIKey is MQLSWGHFCXUCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H35F3N4O11S2/c1-61(54,55)32-11-2-25(3-12-32)33-13-4-26-23-31(60-62(56,57)42(43,44)45)10-15-34(26)38(33)58-29-6-8-30(9-7-29)59-41(53)48-20-18-47(19-21-48)28-5-14-35-27(22-28)24-49(40(35)52)36-16-17-37(50)46-39(36)51/h2-15,22-23,36H,16-21,24H2,1H3,(H,46,50,51).
What are the key properties of [4-[2-(4-methylsulfonylphenyl)-6-(trifluoromethylsulfonyloxy)naphthalen-1-yl]oxyphenyl] 4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate?
[4-[2-(4-methylsulfonylphenyl)-6-(trifluoromethylsulfonyloxy)naphthalen-1-yl]oxyphenyl] 4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate has a molecular weight of 892.89 g/mol, XLogP of 6.01, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-methylsulfonylphenyl)-6-(trifluoromethylsulfonyloxy)naphthalen-1-yl]oxyphenyl] 4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 171446728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).