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

C46H47F3N4O5 — CID 161004298

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

5-[4-[5-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 161004298) has the molecular formula C46H47F3N4O5 and a molecular weight of 792.90 g/mol. Its IUPAC name is 5-[4-[5-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[4-[5-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 161004298
• Molecular Formula: C46H47F3N4O5
• Molecular Weight: 792.90 g/mol
• Exact Mass: 792.35
• IUPAC Name: 5-[4-[5-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: C=C1CCC(N2C(=O)c3ccc(N4CCN(CCCCCOc5ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccc(C(F)(F)F)cc6)cc5)CC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C46H47F3N4O5/c1-29-5-20-41(43(55)50-29)53-44(56)39-18-13-34(28-40(39)45(53)57)52-24-22-51(23-25-52)21-3-2-4-26-58-36-15-8-31(9-16-36)42-37(17-10-32-27-35(54)14-19-38(32)42)30-6-11-33(12-7-30)46(47,48)49/h6-9,11-16,18-19,27-28,37,41-42,54H,1-5,10,17,20-26H2,(H,50,55)/t37-,41?,42+/m1/s1
• InChIKey: IQHWIHFOXQIXCG-NGHSKDACSA-N
• XLogP: 8.03
• TPSA: 102.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.90
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[5-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[4-[5-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione (CID 161004298) is 5-[4-[5-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[4-[5-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[4-[5-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione is C=C1CCC(N2C(=O)c3ccc(N4CCN(CCCCCOc5ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccc(C(F)(F)F)cc6)cc5)CC4)cc3C2=O)C(=O)N1.

What is the InChIKey of 5-[4-[5-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is IQHWIHFOXQIXCG-NGHSKDACSA-N. The full InChI is InChI=1S/C46H47F3N4O5/c1-29-5-20-41(43(55)50-29)53-44(56)39-18-13-34(28-40(39)45(53)57)52-24-22-51(23-25-52)21-3-2-4-26-58-36-15-8-31(9-16-36)42-37(17-10-32-27-35(54)14-19-38(32)42)30-6-11-33(12-7-30)46(47,48)49/h6-9,11-16,18-19,27-28,37,41-42,54H,1-5,10,17,20-26H2,(H,50,55)/t37-,41?,42+/m1/s1.

What are the key properties of 5-[4-[5-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione?

5-[4-[5-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 792.90 g/mol, XLogP of 8.03, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[5-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 161004298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).