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

C51H52F2N4O5 — CID 134579572

IUPAC3-[6-[4-[4,4-difluoro-5-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(N4CCN(CCCC(F)(F)COc5ccc([C@@H]6c7ccc(OCc8ccccc8)cc7CC[C@@H]6c6ccccc6)cc5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C51H52F2N4O5/c52-51(53,24-7-25-55-26-28-56(29-27-55)40-15-20-45-39(30-40)32-57(50(45)60)46-22-23-47(58)54-49(46)59)34-62-41-16-12-37(13-17-41)48-43(36-10-5-2-6-11-36)19-14-38-31-42(18-21-44(38)48)61-33-35-8-3-1-4-9-35/h1-6,8-13,15-18,20-21,30-31,43,46,48H,7,14,19,22-29,32-34H2,(H,54,58,59)/t43-,46?,48+/m1/s1
InChIKeyCEEOPKBNPJTXBQ-RXRIPRQKSA-N
MW839.00 g/mol
LogP8.51
Rot. Bonds14

About 3-[6-[4-[4,4-difluoro-5-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-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-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 134579572) has the molecular formula C51H52F2N4O5 and a molecular weight of 839.00 g/mol. Its IUPAC name is 3-[6-[4-[4,4-difluoro-5-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-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 Name3-[6-[4-[4,4-difluoro-5-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID134579572
Molecular FormulaC51H52F2N4O5
Molecular Weight839.00 g/mol
Exact Mass838.39
IUPAC Name3-[6-[4-[4,4-difluoro-5-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(N4CCN(CCCC(F)(F)COc5ccc([C@@H]6c7ccc(OCc8ccccc8)cc7CC[C@@H]6c6ccccc6)cc5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C51H52F2N4O5/c52-51(53,24-7-25-55-26-28-56(29-27-55)40-15-20-45-39(30-40)32-57(50(45)60)46-22-23-47(58)54-49(46)59)34-62-41-16-12-37(13-17-41)48-43(36-10-5-2-6-11-36)19-14-38-31-42(18-21-44(38)48)61-33-35-8-3-1-4-9-35/h1-6,8-13,15-18,20-21,30-31,43,46,48H,7,14,19,22-29,32-34H2,(H,54,58,59)/t43-,46?,48+/m1/s1
InChIKeyCEEOPKBNPJTXBQ-RXRIPRQKSA-N
XLogP8.51
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.00
LogP ≤ 58.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[6-[4-[4,4-difluoro-5-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]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-[4,4-difluoro-5-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-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-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 134579572) is 3-[6-[4-[4,4-difluoro-5-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-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-[(1R,2S)-2-phenyl-6-phenylmethoxy-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-[(1R,2S)-2-phenyl-6-phenylmethoxy-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([C@@H]6c7ccc(OCc8ccccc8)cc7CC[C@@H]6c6ccccc6)cc5)CC4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[6-[4-[4,4-difluoro-5-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-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 CEEOPKBNPJTXBQ-RXRIPRQKSA-N. The full InChI is InChI=1S/C51H52F2N4O5/c52-51(53,24-7-25-55-26-28-56(29-27-55)40-15-20-45-39(30-40)32-57(50(45)60)46-22-23-47(58)54-49(46)59)34-62-41-16-12-37(13-17-41)48-43(36-10-5-2-6-11-36)19-14-38-31-42(18-21-44(38)48)61-33-35-8-3-1-4-9-35/h1-6,8-13,15-18,20-21,30-31,43,46,48H,7,14,19,22-29,32-34H2,(H,54,58,59)/t43-,46?,48+/m1/s1.
What are the key properties of 3-[6-[4-[4,4-difluoro-5-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-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-[(1R,2S)-2-phenyl-6-phenylmethoxy-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 839.00 g/mol, XLogP of 8.51, 14 rotatable bonds, 1 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-[(1R,2S)-2-phenyl-6-phenylmethoxy-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 134579572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).