(2R,6S)-3-[(1S)-5-[[[(1R)-2-(4-tert-butylphenyl)-2,2-difluoro-1-hydroxyethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol

C26H35F2N3O4 — CID 118656692

About (2R,6S)-3-[(1S)-5-[[[(1R)-2-(4-tert-butylphenyl)-2,2-difluoro-1-hydroxyethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol

(2R,6S)-3-[(1S)-5-[[[(1R)-2-(4-tert-butylphenyl)-2,2-difluoro-1-hydroxyethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol (PubChem CID 118656692) has the molecular formula C26H35F2N3O4 and a molecular weight of 491.58 g/mol. Its IUPAC name is (2R,6S)-3-[(1S)-5-[[[(1R)-2-(4-tert-butylphenyl)-2,2-difluoro-1-hydroxyethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol.

Molecular Properties

• Compound Name: (2R,6S)-3-[(1S)-5-[[[(1R)-2-(4-tert-butylphenyl)-2,2-difluoro-1-hydroxyethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol
• PubChem CID: 118656692
• Molecular Formula: C26H35F2N3O4
• Molecular Weight: 491.58 g/mol
• Exact Mass: 491.26
• IUPAC Name: (2R,6S)-3-[(1S)-5-[[[(1R)-2-(4-tert-butylphenyl)-2,2-difluoro-1-hydroxyethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol
• SMILES: CC(C)(C)c1ccc(C(F)(F)[C@@H](O)NCc2ccc3c(c2)CN(C2CC[C@H](O)N[C@@H]2O)[C@H]3O)cc1
• InChI: InChI=1S/C26H35F2N3O4/c1-25(2,3)17-5-7-18(8-6-17)26(27,28)24(35)29-13-15-4-9-19-16(12-15)14-31(23(19)34)20-10-11-21(32)30-22(20)33/h4-9,12,20-24,29-30,32-35H,10-11,13-14H2,1-3H3/t20?,21-,22+,23-,24+/m0/s1
• InChIKey: UPYJKIJTDFPVCT-XSXHAURPSA-N
• XLogP: 2.38
• TPSA: 108.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.58
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

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 (2R,6S)-3-[(1S)-5-[[[(1R)-2-(4-tert-butylphenyl)-2,2-difluoro-1-hydroxyethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol?

The IUPAC name of (2R,6S)-3-[(1S)-5-[[[(1R)-2-(4-tert-butylphenyl)-2,2-difluoro-1-hydroxyethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol (CID 118656692) is (2R,6S)-3-[(1S)-5-[[[(1R)-2-(4-tert-butylphenyl)-2,2-difluoro-1-hydroxyethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol.

What is the SMILES notation for (2R,6S)-3-[(1S)-5-[[[(1R)-2-(4-tert-butylphenyl)-2,2-difluoro-1-hydroxyethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol?

The canonical SMILES for (2R,6S)-3-[(1S)-5-[[[(1R)-2-(4-tert-butylphenyl)-2,2-difluoro-1-hydroxyethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol is CC(C)(C)c1ccc(C(F)(F)[C@@H](O)NCc2ccc3c(c2)CN(C2CC[C@H](O)N[C@@H]2O)[C@H]3O)cc1.

What is the InChIKey of (2R,6S)-3-[(1S)-5-[[[(1R)-2-(4-tert-butylphenyl)-2,2-difluoro-1-hydroxyethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol?

The InChIKey is UPYJKIJTDFPVCT-XSXHAURPSA-N. The full InChI is InChI=1S/C26H35F2N3O4/c1-25(2,3)17-5-7-18(8-6-17)26(27,28)24(35)29-13-15-4-9-19-16(12-15)14-31(23(19)34)20-10-11-21(32)30-22(20)33/h4-9,12,20-24,29-30,32-35H,10-11,13-14H2,1-3H3/t20?,21-,22+,23-,24+/m0/s1.

What are the key properties of (2R,6S)-3-[(1S)-5-[[[(1R)-2-(4-tert-butylphenyl)-2,2-difluoro-1-hydroxyethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol?

(2R,6S)-3-[(1S)-5-[[[(1R)-2-(4-tert-butylphenyl)-2,2-difluoro-1-hydroxyethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol has a molecular weight of 491.58 g/mol, XLogP of 2.38, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,6S)-3-[(1S)-5-[[[(1R)-2-(4-tert-butylphenyl)-2,2-difluoro-1-hydroxyethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol is sourced from PubChem (CID 118656692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).