3-[6-[4-[4,4-difluoro-5-[4-[(7S)-3-hydroxy-7-phenyl-5,6,7,8-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C44H46F2N4O5 — CID 153494469

About 3-[6-[4-[4,4-difluoro-5-[4-[(7S)-3-hydroxy-7-phenyl-5,6,7,8-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-[4,4-difluoro-5-[4-[(7S)-3-hydroxy-7-phenyl-5,6,7,8-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 153494469) has the molecular formula C44H46F2N4O5 and a molecular weight of 748.87 g/mol. Its IUPAC name is 3-[6-[4-[4,4-difluoro-5-[4-[(7S)-3-hydroxy-7-phenyl-5,6,7,8-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[4,4-difluoro-5-[4-[(7S)-3-hydroxy-7-phenyl-5,6,7,8-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 153494469
• Molecular Formula: C44H46F2N4O5
• Molecular Weight: 748.87 g/mol
• Exact Mass: 748.34
• IUPAC Name: 3-[6-[4-[4,4-difluoro-5-[4-[(7S)-3-hydroxy-7-phenyl-5,6,7,8-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(N4CCN(CCCC(F)(F)COc5ccc(-c6cc(O)cc7c6C[C@@H](c6ccccc6)CC7)cc5)CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C44H46F2N4O5/c45-44(46,28-55-36-12-9-30(10-13-36)39-26-35(51)24-32-8-7-31(25-38(32)39)29-5-2-1-3-6-29)17-4-18-48-19-21-49(22-20-48)34-11-14-37-33(23-34)27-50(43(37)54)40-15-16-41(52)47-42(40)53/h1-3,5-6,9-14,23-24,26,31,40,51H,4,7-8,15-22,25,27-28H2,(H,47,52,53)/t31-,40?/m0/s1
• InChIKey: VPAKSIIOQLGQLP-QGTAHQDASA-N
• XLogP: 6.71
• TPSA: 102.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.87
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[4,4-difluoro-5-[4-[(7S)-3-hydroxy-7-phenyl-5,6,7,8-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[4,4-difluoro-5-[4-[(7S)-3-hydroxy-7-phenyl-5,6,7,8-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 153494469) is 3-[6-[4-[4,4-difluoro-5-[4-[(7S)-3-hydroxy-7-phenyl-5,6,7,8-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[4-[4,4-difluoro-5-[4-[(7S)-3-hydroxy-7-phenyl-5,6,7,8-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-[4,4-difluoro-5-[4-[(7S)-3-hydroxy-7-phenyl-5,6,7,8-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(N4CCN(CCCC(F)(F)COc5ccc(-c6cc(O)cc7c6C[C@@H](c6ccccc6)CC7)cc5)CC4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[6-[4-[4,4-difluoro-5-[4-[(7S)-3-hydroxy-7-phenyl-5,6,7,8-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is VPAKSIIOQLGQLP-QGTAHQDASA-N. The full InChI is InChI=1S/C44H46F2N4O5/c45-44(46,28-55-36-12-9-30(10-13-36)39-26-35(51)24-32-8-7-31(25-38(32)39)29-5-2-1-3-6-29)17-4-18-48-19-21-49(22-20-48)34-11-14-37-33(23-34)27-50(43(37)54)40-15-16-41(52)47-42(40)53/h1-3,5-6,9-14,23-24,26,31,40,51H,4,7-8,15-22,25,27-28H2,(H,47,52,53)/t31-,40?/m0/s1.

What are the key properties of 3-[6-[4-[4,4-difluoro-5-[4-[(7S)-3-hydroxy-7-phenyl-5,6,7,8-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[4-[4,4-difluoro-5-[4-[(7S)-3-hydroxy-7-phenyl-5,6,7,8-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 748.87 g/mol, XLogP of 6.71, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[4,4-difluoro-5-[4-[(7S)-3-hydroxy-7-phenyl-5,6,7,8-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 153494469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).