3-[6-[4-[[1-[2-[4-[[6-hydroxy-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C46H48F3N5O6S — CID 140899226

IUPAC3-[6-[4-[[1-[2-[4-[[6-hydroxy-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(N4CCN(CC5CCN(CCOc6ccc(OC7c8ccc(O)cc8SC7c7ccc(C(F)(F)F)cc7)cc6)CC5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C46H48F3N5O6S/c47-46(48,49)32-3-1-30(2-4-32)43-42(38-12-6-34(55)26-40(38)61-43)60-36-9-7-35(8-10-36)59-24-23-51-17-15-29(16-18-51)27-52-19-21-53(22-20-52)33-5-11-37-31(25-33)28-54(45(37)58)39-13-14-41(56)50-44(39)57/h1-12,25-26,29,39,42-43,55H,13-24,27-28H2,(H,50,56,57)
InChIKeyQONPTIDBWQWCFL-UHFFFAOYSA-N
MW855.98 g/mol
LogP7.05
Rot. Bonds11

About 3-[6-[4-[[1-[2-[4-[[6-hydroxy-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-[[1-[2-[4-[[6-hydroxy-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 140899226) has the molecular formula C46H48F3N5O6S and a molecular weight of 855.98 g/mol. Its IUPAC name is 3-[6-[4-[[1-[2-[4-[[6-hydroxy-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[4-[[1-[2-[4-[[6-hydroxy-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID140899226
Molecular FormulaC46H48F3N5O6S
Molecular Weight855.98 g/mol
Exact Mass855.33
IUPAC Name3-[6-[4-[[1-[2-[4-[[6-hydroxy-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(N4CCN(CC5CCN(CCOc6ccc(OC7c8ccc(O)cc8SC7c7ccc(C(F)(F)F)cc7)cc6)CC5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C46H48F3N5O6S/c47-46(48,49)32-3-1-30(2-4-32)43-42(38-12-6-34(55)26-40(38)61-43)60-36-9-7-35(8-10-36)59-24-23-51-17-15-29(16-18-51)27-52-19-21-53(22-20-52)33-5-11-37-31(25-33)28-54(45(37)58)39-13-14-41(56)50-44(39)57/h1-12,25-26,29,39,42-43,55H,13-24,27-28H2,(H,50,56,57)
InChIKeyQONPTIDBWQWCFL-UHFFFAOYSA-N
XLogP7.05
TPSA114.89 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.98
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[6-[4-[[1-[2-[4-[[6-hydroxy-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[[1-[2-[4-[[6-hydroxy-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[4-[[1-[2-[4-[[6-hydroxy-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 140899226) is 3-[6-[4-[[1-[2-[4-[[6-hydroxy-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[4-[[1-[2-[4-[[6-hydroxy-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[4-[[1-[2-[4-[[6-hydroxy-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(N4CCN(CC5CCN(CCOc6ccc(OC7c8ccc(O)cc8SC7c7ccc(C(F)(F)F)cc7)cc6)CC5)CC4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[6-[4-[[1-[2-[4-[[6-hydroxy-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is QONPTIDBWQWCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48F3N5O6S/c47-46(48,49)32-3-1-30(2-4-32)43-42(38-12-6-34(55)26-40(38)61-43)60-36-9-7-35(8-10-36)59-24-23-51-17-15-29(16-18-51)27-52-19-21-53(22-20-52)33-5-11-37-31(25-33)28-54(45(37)58)39-13-14-41(56)50-44(39)57/h1-12,25-26,29,39,42-43,55H,13-24,27-28H2,(H,50,56,57).
What are the key properties of 3-[6-[4-[[1-[2-[4-[[6-hydroxy-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[4-[[1-[2-[4-[[6-hydroxy-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 855.98 g/mol, XLogP of 7.05, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-[[1-[2-[4-[[6-hydroxy-2-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 140899226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).