5-[4-[4,4-difluoro-5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(2-hydroxy-6-oxopiperidin-3-yl)-3H-isoindol-1-one

C44H48F2N4O5 — CID 167242150

About 5-[4-[4,4-difluoro-5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(2-hydroxy-6-oxopiperidin-3-yl)-3H-isoindol-1-one

5-[4-[4,4-difluoro-5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(2-hydroxy-6-oxopiperidin-3-yl)-3H-isoindol-1-one (PubChem CID 167242150) has the molecular formula C44H48F2N4O5 and a molecular weight of 750.89 g/mol. Its IUPAC name is 5-[4-[4,4-difluoro-5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(2-hydroxy-6-oxopiperidin-3-yl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 5-[4-[4,4-difluoro-5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(2-hydroxy-6-oxopiperidin-3-yl)-3H-isoindol-1-one
• PubChem CID: 167242150
• Molecular Formula: C44H48F2N4O5
• Molecular Weight: 750.89 g/mol
• Exact Mass: 750.36
• IUPAC Name: 5-[4-[4,4-difluoro-5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(2-hydroxy-6-oxopiperidin-3-yl)-3H-isoindol-1-one
• SMILES: O=C1CCC(N2Cc3cc(N4CCN(CCCC(F)(F)COc5ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccccc6)cc5)CC4)ccc3C2=O)C(O)N1
• InChI: InChI=1S/C44H48F2N4O5/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/h1-3,5-8,10-13,15-16,25-26,36,39,41-42,51,53H,4,9,14,17-24,27-28H2,(H,47,52)/t36-,39?,41+,42?/m1/s1
• InChIKey: JLBLCNABUZEWEY-XMCNGZDSSA-N
• XLogP: 6.42
• TPSA: 105.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.89
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4,4-difluoro-5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(2-hydroxy-6-oxopiperidin-3-yl)-3H-isoindol-1-one?

The IUPAC name of 5-[4-[4,4-difluoro-5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(2-hydroxy-6-oxopiperidin-3-yl)-3H-isoindol-1-one (CID 167242150) is 5-[4-[4,4-difluoro-5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(2-hydroxy-6-oxopiperidin-3-yl)-3H-isoindol-1-one.

What is the SMILES notation for 5-[4-[4,4-difluoro-5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(2-hydroxy-6-oxopiperidin-3-yl)-3H-isoindol-1-one?

The canonical SMILES for 5-[4-[4,4-difluoro-5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(2-hydroxy-6-oxopiperidin-3-yl)-3H-isoindol-1-one is O=C1CCC(N2Cc3cc(N4CCN(CCCC(F)(F)COc5ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccccc6)cc5)CC4)ccc3C2=O)C(O)N1.

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

The InChIKey is JLBLCNABUZEWEY-XMCNGZDSSA-N. The full InChI is InChI=1S/C44H48F2N4O5/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/h1-3,5-8,10-13,15-16,25-26,36,39,41-42,51,53H,4,9,14,17-24,27-28H2,(H,47,52)/t36-,39?,41+,42?/m1/s1.

What are the key properties of 5-[4-[4,4-difluoro-5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(2-hydroxy-6-oxopiperidin-3-yl)-3H-isoindol-1-one?

5-[4-[4,4-difluoro-5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(2-hydroxy-6-oxopiperidin-3-yl)-3H-isoindol-1-one has a molecular weight of 750.89 g/mol, XLogP of 6.42, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4,4-difluoro-5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(2-hydroxy-6-oxopiperidin-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 167242150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).