(3S)-3-[6-[4-[[1-[4-[(1S,2R)-4,4-difluoro-2-(4-fluoro-2-methylphenyl)-6-hydroxy-2,3-dihydro-1H-naphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C46H48F3N5O4 — CID 170705965

About (3S)-3-[6-[4-[[1-[4-[(1S,2R)-4,4-difluoro-2-(4-fluoro-2-methylphenyl)-6-hydroxy-2,3-dihydro-1H-naphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

(3S)-3-[6-[4-[[1-[4-[(1S,2R)-4,4-difluoro-2-(4-fluoro-2-methylphenyl)-6-hydroxy-2,3-dihydro-1H-naphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170705965) has the molecular formula C46H48F3N5O4 and a molecular weight of 791.92 g/mol. Its IUPAC name is (3S)-3-[6-[4-[[1-[4-[(1S,2R)-4,4-difluoro-2-(4-fluoro-2-methylphenyl)-6-hydroxy-2,3-dihydro-1H-naphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3S)-3-[6-[4-[[1-[4-[(1S,2R)-4,4-difluoro-2-(4-fluoro-2-methylphenyl)-6-hydroxy-2,3-dihydro-1H-naphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 170705965
• Molecular Formula: C46H48F3N5O4
• Molecular Weight: 791.92 g/mol
• Exact Mass: 791.37
• IUPAC Name: (3S)-3-[6-[4-[[1-[4-[(1S,2R)-4,4-difluoro-2-(4-fluoro-2-methylphenyl)-6-hydroxy-2,3-dihydro-1H-naphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Cc1cc(F)ccc1[C@@H]1CC(F)(F)c2cc(O)ccc2[C@@H]1c1ccc(N2CCC(CN3CCN(c4ccc5c(c4)CN([C@H]4CCC(=O)NC4=O)C5=O)CC3)CC2)cc1
• InChI: InChI=1S/C46H48F3N5O4/c1-28-22-32(47)4-9-36(28)39-25-46(48,49)40-24-35(55)8-11-38(40)43(39)30-2-5-33(6-3-30)52-16-14-29(15-17-52)26-51-18-20-53(21-19-51)34-7-10-37-31(23-34)27-54(45(37)58)41-12-13-42(56)50-44(41)57/h2-11,22-24,29,39,41,43,55H,12-21,25-27H2,1H3,(H,50,56,57)/t39-,41-,43-/m0/s1
• InChIKey: IGHXOPCLZRCMNR-NHGANOQUSA-N
• XLogP: 7.05
• TPSA: 96.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.92
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[6-[4-[[1-[4-[(1S,2R)-4,4-difluoro-2-(4-fluoro-2-methylphenyl)-6-hydroxy-2,3-dihydro-1H-naphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of (3S)-3-[6-[4-[[1-[4-[(1S,2R)-4,4-difluoro-2-(4-fluoro-2-methylphenyl)-6-hydroxy-2,3-dihydro-1H-naphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170705965) is (3S)-3-[6-[4-[[1-[4-[(1S,2R)-4,4-difluoro-2-(4-fluoro-2-methylphenyl)-6-hydroxy-2,3-dihydro-1H-naphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for (3S)-3-[6-[4-[[1-[4-[(1S,2R)-4,4-difluoro-2-(4-fluoro-2-methylphenyl)-6-hydroxy-2,3-dihydro-1H-naphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for (3S)-3-[6-[4-[[1-[4-[(1S,2R)-4,4-difluoro-2-(4-fluoro-2-methylphenyl)-6-hydroxy-2,3-dihydro-1H-naphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cc1cc(F)ccc1[C@@H]1CC(F)(F)c2cc(O)ccc2[C@@H]1c1ccc(N2CCC(CN3CCN(c4ccc5c(c4)CN([C@H]4CCC(=O)NC4=O)C5=O)CC3)CC2)cc1.

What is the InChIKey of (3S)-3-[6-[4-[[1-[4-[(1S,2R)-4,4-difluoro-2-(4-fluoro-2-methylphenyl)-6-hydroxy-2,3-dihydro-1H-naphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is IGHXOPCLZRCMNR-NHGANOQUSA-N. The full InChI is InChI=1S/C46H48F3N5O4/c1-28-22-32(47)4-9-36(28)39-25-46(48,49)40-24-35(55)8-11-38(40)43(39)30-2-5-33(6-3-30)52-16-14-29(15-17-52)26-51-18-20-53(21-19-51)34-7-10-37-31(23-34)27-54(45(37)58)41-12-13-42(56)50-44(41)57/h2-11,22-24,29,39,41,43,55H,12-21,25-27H2,1H3,(H,50,56,57)/t39-,41-,43-/m0/s1.

What are the key properties of (3S)-3-[6-[4-[[1-[4-[(1S,2R)-4,4-difluoro-2-(4-fluoro-2-methylphenyl)-6-hydroxy-2,3-dihydro-1H-naphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

(3S)-3-[6-[4-[[1-[4-[(1S,2R)-4,4-difluoro-2-(4-fluoro-2-methylphenyl)-6-hydroxy-2,3-dihydro-1H-naphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 791.92 g/mol, XLogP of 7.05, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[6-[4-[[1-[4-[(1S,2R)-4,4-difluoro-2-(4-fluoro-2-methylphenyl)-6-hydroxy-2,3-dihydro-1H-naphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170705965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).