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

C24H32F2N4O4 — CID 118656675

IUPAC(2R,6S)-3-[(1S)-5-[[[(1S)-2-[3-(dimethylamino)phenyl]-2,2-difluoro-1-hydroxyethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol
SMILESCN(C)c1cccc(C(F)(F)[C@H](O)NCc2ccc3c(c2)CN(C2CC[C@H](O)N[C@@H]2O)[C@H]3O)c1
InChIInChI=1S/C24H32F2N4O4/c1-29(2)17-5-3-4-16(11-17)24(25,26)23(34)27-12-14-6-7-18-15(10-14)13-30(22(18)33)19-8-9-20(31)28-21(19)32/h3-7,10-11,19-23,27-28,31-34H,8-9,12-13H2,1-2H3/t19?,20-,21+,22-,23-/m0/s1
InChIKeyHGPQKMIHXIRTSD-HVXWDBPDSA-N
MW478.54 g/mol
LogP1.15
Rot. Bonds7

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

(2R,6S)-3-[(1S)-5-[[[(1S)-2-[3-(dimethylamino)phenyl]-2,2-difluoro-1-hydroxyethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol (PubChem CID 118656675) has the molecular formula C24H32F2N4O4 and a molecular weight of 478.54 g/mol. Its IUPAC name is (2R,6S)-3-[(1S)-5-[[[(1S)-2-[3-(dimethylamino)phenyl]-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-[[[(1S)-2-[3-(dimethylamino)phenyl]-2,2-difluoro-1-hydroxyethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol
PubChem CID118656675
Molecular FormulaC24H32F2N4O4
Molecular Weight478.54 g/mol
Exact Mass478.24
IUPAC Name(2R,6S)-3-[(1S)-5-[[[(1S)-2-[3-(dimethylamino)phenyl]-2,2-difluoro-1-hydroxyethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol
SMILESCN(C)c1cccc(C(F)(F)[C@H](O)NCc2ccc3c(c2)CN(C2CC[C@H](O)N[C@@H]2O)[C@H]3O)c1
InChIInChI=1S/C24H32F2N4O4/c1-29(2)17-5-3-4-16(11-17)24(25,26)23(34)27-12-14-6-7-18-15(10-14)13-30(22(18)33)19-8-9-20(31)28-21(19)32/h3-7,10-11,19-23,27-28,31-34H,8-9,12-13H2,1-2H3/t19?,20-,21+,22-,23-/m0/s1
InChIKeyHGPQKMIHXIRTSD-HVXWDBPDSA-N
XLogP1.15
TPSA111.46 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.54
LogP ≤ 51.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,6S)-3-[(1S)-5-[[[(1S)-2-[3-(dimethylamino)phenyl]-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-[[[(1S)-2-[3-(dimethylamino)phenyl]-2,2-difluoro-1-hydroxyethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol (CID 118656675) is (2R,6S)-3-[(1S)-5-[[[(1S)-2-[3-(dimethylamino)phenyl]-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-[[[(1S)-2-[3-(dimethylamino)phenyl]-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-[[[(1S)-2-[3-(dimethylamino)phenyl]-2,2-difluoro-1-hydroxyethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol is CN(C)c1cccc(C(F)(F)[C@H](O)NCc2ccc3c(c2)CN(C2CC[C@H](O)N[C@@H]2O)[C@H]3O)c1.
What is the InChIKey of (2R,6S)-3-[(1S)-5-[[[(1S)-2-[3-(dimethylamino)phenyl]-2,2-difluoro-1-hydroxyethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol?
The InChIKey is HGPQKMIHXIRTSD-HVXWDBPDSA-N. The full InChI is InChI=1S/C24H32F2N4O4/c1-29(2)17-5-3-4-16(11-17)24(25,26)23(34)27-12-14-6-7-18-15(10-14)13-30(22(18)33)19-8-9-20(31)28-21(19)32/h3-7,10-11,19-23,27-28,31-34H,8-9,12-13H2,1-2H3/t19?,20-,21+,22-,23-/m0/s1.
What are the key properties of (2R,6S)-3-[(1S)-5-[[[(1S)-2-[3-(dimethylamino)phenyl]-2,2-difluoro-1-hydroxyethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol?
(2R,6S)-3-[(1S)-5-[[[(1S)-2-[3-(dimethylamino)phenyl]-2,2-difluoro-1-hydroxyethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol has a molecular weight of 478.54 g/mol, XLogP of 1.15, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-3-[(1S)-5-[[[(1S)-2-[3-(dimethylamino)phenyl]-2,2-difluoro-1-hydroxyethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol is sourced from PubChem (CID 118656675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).