5-[4-[2-[4-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione

C49H51F3N4O6 — CID 158894740

IUPAC5-[4-[2-[4-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
SMILESC=C1CCC(N2C(=O)c3ccc(N4CCN(CCOC5CCC(Oc6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccc(C(F)(F)F)cc7)cc6)CC5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C49H51F3N4O6/c1-30-2-21-44(46(58)53-30)56-47(59)42-19-10-35(29-43(42)48(56)60)55-24-22-54(23-25-55)26-27-61-37-14-16-39(17-15-37)62-38-12-5-32(6-13-38)45-40(18-7-33-28-36(57)11-20-41(33)45)31-3-8-34(9-4-31)49(50,51)52/h3-6,8-13,19-20,28-29,37,39-40,44-45,57H,1-2,7,14-18,21-27H2,(H,53,58)/t37?,39?,40-,44?,45+/m1/s1
InChIKeyHYKCXRSMOFQFEM-AEGQENQMSA-N
MW848.96 g/mol
LogP8.19
Rot. Bonds10

About 5-[4-[2-[4-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione

5-[4-[2-[4-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 158894740) has the molecular formula C49H51F3N4O6 and a molecular weight of 848.96 g/mol. Its IUPAC name is 5-[4-[2-[4-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[4-[2-[4-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID158894740
Molecular FormulaC49H51F3N4O6
Molecular Weight848.96 g/mol
Exact Mass848.38
IUPAC Name5-[4-[2-[4-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
SMILESC=C1CCC(N2C(=O)c3ccc(N4CCN(CCOC5CCC(Oc6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccc(C(F)(F)F)cc7)cc6)CC5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C49H51F3N4O6/c1-30-2-21-44(46(58)53-30)56-47(59)42-19-10-35(29-43(42)48(56)60)55-24-22-54(23-25-55)26-27-61-37-14-16-39(17-15-37)62-38-12-5-32(6-13-38)45-40(18-7-33-28-36(57)11-20-41(33)45)31-3-8-34(9-4-31)49(50,51)52/h3-6,8-13,19-20,28-29,37,39-40,44-45,57H,1-2,7,14-18,21-27H2,(H,53,58)/t37?,39?,40-,44?,45+/m1/s1
InChIKeyHYKCXRSMOFQFEM-AEGQENQMSA-N
XLogP8.19
TPSA111.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.96
LogP ≤ 58.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[4-[2-[4-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[4-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[4-[2-[4-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione (CID 158894740) is 5-[4-[2-[4-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[4-[2-[4-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[4-[2-[4-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione is C=C1CCC(N2C(=O)c3ccc(N4CCN(CCOC5CCC(Oc6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccc(C(F)(F)F)cc7)cc6)CC5)CC4)cc3C2=O)C(=O)N1.
What is the InChIKey of 5-[4-[2-[4-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is HYKCXRSMOFQFEM-AEGQENQMSA-N. The full InChI is InChI=1S/C49H51F3N4O6/c1-30-2-21-44(46(58)53-30)56-47(59)42-19-10-35(29-43(42)48(56)60)55-24-22-54(23-25-55)26-27-61-37-14-16-39(17-15-37)62-38-12-5-32(6-13-38)45-40(18-7-33-28-36(57)11-20-41(33)45)31-3-8-34(9-4-31)49(50,51)52/h3-6,8-13,19-20,28-29,37,39-40,44-45,57H,1-2,7,14-18,21-27H2,(H,53,58)/t37?,39?,40-,44?,45+/m1/s1.
What are the key properties of 5-[4-[2-[4-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione?
5-[4-[2-[4-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 848.96 g/mol, XLogP of 8.19, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[4-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 158894740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).