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

C25H32F3N3O4 — CID 118656686

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

(2R,6S)-3-[(1S)-5-[[[(1S)-2,2-difluoro-2-[4-(2-fluoropropan-2-yl)phenyl]-1-hydroxyethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol (PubChem CID 118656686) has the molecular formula C25H32F3N3O4 and a molecular weight of 495.54 g/mol. Its IUPAC name is (2R,6S)-3-[(1S)-5-[[[(1S)-2,2-difluoro-2-[4-(2-fluoropropan-2-yl)phenyl]-1-hydroxyethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol.

Molecular Properties

• Compound Name: (2R,6S)-3-[(1S)-5-[[[(1S)-2,2-difluoro-2-[4-(2-fluoropropan-2-yl)phenyl]-1-hydroxyethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol
• PubChem CID: 118656686
• Molecular Formula: C25H32F3N3O4
• Molecular Weight: 495.54 g/mol
• Exact Mass: 495.23
• IUPAC Name: (2R,6S)-3-[(1S)-5-[[[(1S)-2,2-difluoro-2-[4-(2-fluoropropan-2-yl)phenyl]-1-hydroxyethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol
• SMILES: CC(C)(F)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/C25H32F3N3O4/c1-24(2,26)16-4-6-17(7-5-16)25(27,28)23(35)29-12-14-3-8-18-15(11-14)13-31(22(18)34)19-9-10-20(32)30-21(19)33/h3-8,11,19-23,29-30,32-35H,9-10,12-13H2,1-2H3/t19?,20-,21+,22-,23-/m0/s1
• InChIKey: YMCOBTRMHCQKGI-HVXWDBPDSA-N
• XLogP: 2.29
• TPSA: 108.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.54
LogP ≤ 5	2.29
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-[[[(1S)-2,2-difluoro-2-[4-(2-fluoropropan-2-yl)phenyl]-1-hydroxyethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol?

The IUPAC name of (2R,6S)-3-[(1S)-5-[[[(1S)-2,2-difluoro-2-[4-(2-fluoropropan-2-yl)phenyl]-1-hydroxyethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol (CID 118656686) is (2R,6S)-3-[(1S)-5-[[[(1S)-2,2-difluoro-2-[4-(2-fluoropropan-2-yl)phenyl]-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-[[[(1S)-2,2-difluoro-2-[4-(2-fluoropropan-2-yl)phenyl]-1-hydroxyethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol?

The canonical SMILES for (2R,6S)-3-[(1S)-5-[[[(1S)-2,2-difluoro-2-[4-(2-fluoropropan-2-yl)phenyl]-1-hydroxyethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol is CC(C)(F)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-[[[(1S)-2,2-difluoro-2-[4-(2-fluoropropan-2-yl)phenyl]-1-hydroxyethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol?

The InChIKey is YMCOBTRMHCQKGI-HVXWDBPDSA-N. The full InChI is InChI=1S/C25H32F3N3O4/c1-24(2,26)16-4-6-17(7-5-16)25(27,28)23(35)29-12-14-3-8-18-15(11-14)13-31(22(18)34)19-9-10-20(32)30-21(19)33/h3-8,11,19-23,29-30,32-35H,9-10,12-13H2,1-2H3/t19?,20-,21+,22-,23-/m0/s1.

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

(2R,6S)-3-[(1S)-5-[[[(1S)-2,2-difluoro-2-[4-(2-fluoropropan-2-yl)phenyl]-1-hydroxyethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol has a molecular weight of 495.54 g/mol, XLogP of 2.29, 7 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-[[[(1S)-2,2-difluoro-2-[4-(2-fluoropropan-2-yl)phenyl]-1-hydroxyethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol is sourced from PubChem (CID 118656686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).