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

C44H46F2N4O5 — CID 153494453

About 3-[6-[4-[4,4-difluoro-5-[4-[(2S)-6-hydroxy-2-phenyl-1,2,3,4-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-[(2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 153494453) 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-[(2S)-6-hydroxy-2-phenyl-1,2,3,4-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-[(2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 153494453
• Molecular Formula: C44H46F2N4O5
• Molecular Weight: 748.87 g/mol
• Exact Mass: 748.34
• IUPAC Name: 3-[6-[4-[4,4-difluoro-5-[4-[(2S)-6-hydroxy-2-phenyl-1,2,3,4-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(C6c7ccc(O)cc7CC[C@@H]6c6ccccc6)cc5)CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C44H46F2N4O5/c45-44(46,28-55-35-12-7-30(8-13-35)41-36(29-5-2-1-3-6-29)14-9-31-26-34(51)11-16-37(31)41)19-4-20-48-21-23-49(24-22-48)33-10-15-38-32(25-33)27-50(43(38)54)39-17-18-40(52)47-42(39)53/h1-3,5-8,10-13,15-16,25-26,36,39,41,51H,4,9,14,17-24,27-28H2,(H,47,52,53)/t36-,39?,41?/m1/s1
• InChIKey: DLOJSADPWFQRKI-AAHDCAIGSA-N
• XLogP: 6.63
• 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	6.63
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-[(2S)-6-hydroxy-2-phenyl-1,2,3,4-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-[(2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 153494453) is 3-[6-[4-[4,4-difluoro-5-[4-[(2S)-6-hydroxy-2-phenyl-1,2,3,4-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-[(2S)-6-hydroxy-2-phenyl-1,2,3,4-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-[(2S)-6-hydroxy-2-phenyl-1,2,3,4-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(C6c7ccc(O)cc7CC[C@@H]6c6ccccc6)cc5)CC4)ccc3C2=O)C(=O)N1.

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

The InChIKey is DLOJSADPWFQRKI-AAHDCAIGSA-N. The full InChI is InChI=1S/C44H46F2N4O5/c45-44(46,28-55-35-12-7-30(8-13-35)41-36(29-5-2-1-3-6-29)14-9-31-26-34(51)11-16-37(31)41)19-4-20-48-21-23-49(24-22-48)33-10-15-38-32(25-33)27-50(43(38)54)39-17-18-40(52)47-42(39)53/h1-3,5-8,10-13,15-16,25-26,36,39,41,51H,4,9,14,17-24,27-28H2,(H,47,52,53)/t36-,39?,41?/m1/s1.

What are the key properties of 3-[6-[4-[4,4-difluoro-5-[4-[(2S)-6-hydroxy-2-phenyl-1,2,3,4-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-[(2S)-6-hydroxy-2-phenyl-1,2,3,4-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 6.63, 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-[(2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 153494453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).