(6S)-3-[(1S)-5-[[[2,2-difluoro-1-hydroxy-2-(3-piperidin-1-ylphenyl)ethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol

C27H36F2N4O4 — CID 118656678

About (6S)-3-[(1S)-5-[[[2,2-difluoro-1-hydroxy-2-(3-piperidin-1-ylphenyl)ethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol

(6S)-3-[(1S)-5-[[[2,2-difluoro-1-hydroxy-2-(3-piperidin-1-ylphenyl)ethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol (PubChem CID 118656678) has the molecular formula C27H36F2N4O4 and a molecular weight of 518.61 g/mol. Its IUPAC name is (6S)-3-[(1S)-5-[[[2,2-difluoro-1-hydroxy-2-(3-piperidin-1-ylphenyl)ethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol.

Molecular Properties

• Compound Name: (6S)-3-[(1S)-5-[[[2,2-difluoro-1-hydroxy-2-(3-piperidin-1-ylphenyl)ethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol
• PubChem CID: 118656678
• Molecular Formula: C27H36F2N4O4
• Molecular Weight: 518.61 g/mol
• Exact Mass: 518.27
• IUPAC Name: (6S)-3-[(1S)-5-[[[2,2-difluoro-1-hydroxy-2-(3-piperidin-1-ylphenyl)ethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol
• SMILES: OC1N[C@@H](O)CCC1N1Cc2cc(CNC(O)C(F)(F)c3cccc(N4CCCCC4)c3)ccc2[C@@H]1O
• InChI: InChI=1S/C27H36F2N4O4/c28-27(29,19-5-4-6-20(14-19)32-11-2-1-3-12-32)26(37)30-15-17-7-8-21-18(13-17)16-33(25(21)36)22-9-10-23(34)31-24(22)35/h4-8,13-14,22-26,30-31,34-37H,1-3,9-12,15-16H2/t22?,23-,24?,25-,26?/m0/s1
• InChIKey: UHWAAPZKZQAYNW-ZIQYUPDOSA-N
• XLogP: 2.07
• TPSA: 111.46 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.61
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-3-[(1S)-5-[[[2,2-difluoro-1-hydroxy-2-(3-piperidin-1-ylphenyl)ethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol?

The IUPAC name of (6S)-3-[(1S)-5-[[[2,2-difluoro-1-hydroxy-2-(3-piperidin-1-ylphenyl)ethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol (CID 118656678) is (6S)-3-[(1S)-5-[[[2,2-difluoro-1-hydroxy-2-(3-piperidin-1-ylphenyl)ethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol.

What is the SMILES notation for (6S)-3-[(1S)-5-[[[2,2-difluoro-1-hydroxy-2-(3-piperidin-1-ylphenyl)ethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol?

The canonical SMILES for (6S)-3-[(1S)-5-[[[2,2-difluoro-1-hydroxy-2-(3-piperidin-1-ylphenyl)ethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol is OC1N[C@@H](O)CCC1N1Cc2cc(CNC(O)C(F)(F)c3cccc(N4CCCCC4)c3)ccc2[C@@H]1O.

What is the InChIKey of (6S)-3-[(1S)-5-[[[2,2-difluoro-1-hydroxy-2-(3-piperidin-1-ylphenyl)ethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol?

The InChIKey is UHWAAPZKZQAYNW-ZIQYUPDOSA-N. The full InChI is InChI=1S/C27H36F2N4O4/c28-27(29,19-5-4-6-20(14-19)32-11-2-1-3-12-32)26(37)30-15-17-7-8-21-18(13-17)16-33(25(21)36)22-9-10-23(34)31-24(22)35/h4-8,13-14,22-26,30-31,34-37H,1-3,9-12,15-16H2/t22?,23-,24?,25-,26?/m0/s1.

What are the key properties of (6S)-3-[(1S)-5-[[[2,2-difluoro-1-hydroxy-2-(3-piperidin-1-ylphenyl)ethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol?

(6S)-3-[(1S)-5-[[[2,2-difluoro-1-hydroxy-2-(3-piperidin-1-ylphenyl)ethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol has a molecular weight of 518.61 g/mol, XLogP of 2.07, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-[(1S)-5-[[[2,2-difluoro-1-hydroxy-2-(3-piperidin-1-ylphenyl)ethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol is sourced from PubChem (CID 118656678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).