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

C22H32F3N3O4 — CID 118656709

IUPAC(2R,6S)-3-[(1S)-5-[[[(1S)-2,2-difluoro-2-(4-fluorocyclohexyl)-1-hydroxyethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol
SMILESO[C@H](NCc1ccc2c(c1)CN(C1CC[C@H](O)N[C@@H]1O)[C@H]2O)C(F)(F)C1CCC(F)CC1
InChIInChI=1S/C22H32F3N3O4/c23-15-4-2-14(3-5-15)22(24,25)21(32)26-10-12-1-6-16-13(9-12)11-28(20(16)31)17-7-8-18(29)27-19(17)30/h1,6,9,14-15,17-21,26-27,29-32H,2-5,7-8,10-11H2/t14?,15?,17?,18-,19+,20-,21-/m0/s1
InChIKeySFKSSNBREPNFIR-KIWYEEEZSA-N
MW459.51 g/mol
LogP1.45
Rot. Bonds6

About (2R,6S)-3-[(1S)-5-[[[(1S)-2,2-difluoro-2-(4-fluorocyclohexyl)-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-fluorocyclohexyl)-1-hydroxyethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol (PubChem CID 118656709) has the molecular formula C22H32F3N3O4 and a molecular weight of 459.51 g/mol. Its IUPAC name is (2R,6S)-3-[(1S)-5-[[[(1S)-2,2-difluoro-2-(4-fluorocyclohexyl)-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-fluorocyclohexyl)-1-hydroxyethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol
PubChem CID118656709
Molecular FormulaC22H32F3N3O4
Molecular Weight459.51 g/mol
Exact Mass459.23
IUPAC Name(2R,6S)-3-[(1S)-5-[[[(1S)-2,2-difluoro-2-(4-fluorocyclohexyl)-1-hydroxyethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol
SMILESO[C@H](NCc1ccc2c(c1)CN(C1CC[C@H](O)N[C@@H]1O)[C@H]2O)C(F)(F)C1CCC(F)CC1
InChIInChI=1S/C22H32F3N3O4/c23-15-4-2-14(3-5-15)22(24,25)21(32)26-10-12-1-6-16-13(9-12)11-28(20(16)31)17-7-8-18(29)27-19(17)30/h1,6,9,14-15,17-21,26-27,29-32H,2-5,7-8,10-11H2/t14?,15?,17?,18-,19+,20-,21-/m0/s1
InChIKeySFKSSNBREPNFIR-KIWYEEEZSA-N
XLogP1.45
TPSA108.22 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.51
LogP ≤ 51.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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)-2,2-difluoro-2-(4-fluorocyclohexyl)-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-fluorocyclohexyl)-1-hydroxyethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol (CID 118656709) is (2R,6S)-3-[(1S)-5-[[[(1S)-2,2-difluoro-2-(4-fluorocyclohexyl)-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-fluorocyclohexyl)-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-fluorocyclohexyl)-1-hydroxyethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol is O[C@H](NCc1ccc2c(c1)CN(C1CC[C@H](O)N[C@@H]1O)[C@H]2O)C(F)(F)C1CCC(F)CC1.
What is the InChIKey of (2R,6S)-3-[(1S)-5-[[[(1S)-2,2-difluoro-2-(4-fluorocyclohexyl)-1-hydroxyethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol?
The InChIKey is SFKSSNBREPNFIR-KIWYEEEZSA-N. The full InChI is InChI=1S/C22H32F3N3O4/c23-15-4-2-14(3-5-15)22(24,25)21(32)26-10-12-1-6-16-13(9-12)11-28(20(16)31)17-7-8-18(29)27-19(17)30/h1,6,9,14-15,17-21,26-27,29-32H,2-5,7-8,10-11H2/t14?,15?,17?,18-,19+,20-,21-/m0/s1.
What are the key properties of (2R,6S)-3-[(1S)-5-[[[(1S)-2,2-difluoro-2-(4-fluorocyclohexyl)-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-fluorocyclohexyl)-1-hydroxyethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol has a molecular weight of 459.51 g/mol, XLogP of 1.45, 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-[[[(1S)-2,2-difluoro-2-(4-fluorocyclohexyl)-1-hydroxyethyl]amino]methyl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-diol is sourced from PubChem (CID 118656709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).