(3S)-3-[6-[4-[[1-[4-[(1R,2S)-2-(2,5-difluorophenyl)-4,4-difluoro-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

C45H45F4N5O4 — CID 176888145

About (3S)-3-[6-[4-[[1-[4-[(1R,2S)-2-(2,5-difluorophenyl)-4,4-difluoro-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-[(1R,2S)-2-(2,5-difluorophenyl)-4,4-difluoro-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 176888145) has the molecular formula C45H45F4N5O4 and a molecular weight of 795.88 g/mol. Its IUPAC name is (3S)-3-[6-[4-[[1-[4-[(1R,2S)-2-(2,5-difluorophenyl)-4,4-difluoro-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-[(1R,2S)-2-(2,5-difluorophenyl)-4,4-difluoro-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: 176888145
• Molecular Formula: C45H45F4N5O4
• Molecular Weight: 795.88 g/mol
• Exact Mass: 795.34
• IUPAC Name: (3S)-3-[6-[4-[[1-[4-[(1R,2S)-2-(2,5-difluorophenyl)-4,4-difluoro-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: O=C1CC[C@H](N2Cc3cc(N4CCN(CC5CCN(c6ccc([C@@H]7c8ccc(O)cc8C(F)(F)C[C@@H]7c7cc(F)ccc7F)cc6)CC5)CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C45H45F4N5O4/c46-30-3-10-39(47)36(22-30)37-24-45(48,49)38-23-33(55)7-9-35(38)42(37)28-1-4-31(5-2-28)52-15-13-27(14-16-52)25-51-17-19-53(20-18-51)32-6-8-34-29(21-32)26-54(44(34)58)40-11-12-41(56)50-43(40)57/h1-10,21-23,27,37,40,42,55H,11-20,24-26H2,(H,50,56,57)/t37-,40+,42-/m1/s1
• InChIKey: VSYWADXTMAUHIU-DKVCFFFFSA-N
• XLogP: 6.88
• 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	795.88
LogP ≤ 5	6.88
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-[(1R,2S)-2-(2,5-difluorophenyl)-4,4-difluoro-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-[(1R,2S)-2-(2,5-difluorophenyl)-4,4-difluoro-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 176888145) is (3S)-3-[6-[4-[[1-[4-[(1R,2S)-2-(2,5-difluorophenyl)-4,4-difluoro-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-[(1R,2S)-2-(2,5-difluorophenyl)-4,4-difluoro-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-[(1R,2S)-2-(2,5-difluorophenyl)-4,4-difluoro-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 O=C1CC[C@H](N2Cc3cc(N4CCN(CC5CCN(c6ccc([C@@H]7c8ccc(O)cc8C(F)(F)C[C@@H]7c7cc(F)ccc7F)cc6)CC5)CC4)ccc3C2=O)C(=O)N1.

What is the InChIKey of (3S)-3-[6-[4-[[1-[4-[(1R,2S)-2-(2,5-difluorophenyl)-4,4-difluoro-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 VSYWADXTMAUHIU-DKVCFFFFSA-N. The full InChI is InChI=1S/C45H45F4N5O4/c46-30-3-10-39(47)36(22-30)37-24-45(48,49)38-23-33(55)7-9-35(38)42(37)28-1-4-31(5-2-28)52-15-13-27(14-16-52)25-51-17-19-53(20-18-51)32-6-8-34-29(21-32)26-54(44(34)58)40-11-12-41(56)50-43(40)57/h1-10,21-23,27,37,40,42,55H,11-20,24-26H2,(H,50,56,57)/t37-,40+,42-/m1/s1.

What are the key properties of (3S)-3-[6-[4-[[1-[4-[(1R,2S)-2-(2,5-difluorophenyl)-4,4-difluoro-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-[(1R,2S)-2-(2,5-difluorophenyl)-4,4-difluoro-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 795.88 g/mol, XLogP of 6.88, 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-[(1R,2S)-2-(2,5-difluorophenyl)-4,4-difluoro-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 176888145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).