(3R,4R)-1-(2,6-difluoro-4-hydroxyphenyl)-4-[(8-fluoro-3,4-dihydroquinolin-5-yl)oxymethyl]piperidine-3,4-diol;iodomethane

C22H24F3IN2O4 — CID 161313246

About (3R,4R)-1-(2,6-difluoro-4-hydroxyphenyl)-4-[(8-fluoro-3,4-dihydroquinolin-5-yl)oxymethyl]piperidine-3,4-diol;iodomethane

(3R,4R)-1-(2,6-difluoro-4-hydroxyphenyl)-4-[(8-fluoro-3,4-dihydroquinolin-5-yl)oxymethyl]piperidine-3,4-diol;iodomethane (PubChem CID 161313246) has the molecular formula C22H24F3IN2O4 and a molecular weight of 564.34 g/mol. Its IUPAC name is (3R,4R)-1-(2,6-difluoro-4-hydroxyphenyl)-4-[(8-fluoro-3,4-dihydroquinolin-5-yl)oxymethyl]piperidine-3,4-diol;iodomethane.

Molecular Properties

• Compound Name: (3R,4R)-1-(2,6-difluoro-4-hydroxyphenyl)-4-[(8-fluoro-3,4-dihydroquinolin-5-yl)oxymethyl]piperidine-3,4-diol;iodomethane
• PubChem CID: 161313246
• Molecular Formula: C22H24F3IN2O4
• Molecular Weight: 564.34 g/mol
• Exact Mass: 564.07
• IUPAC Name: (3R,4R)-1-(2,6-difluoro-4-hydroxyphenyl)-4-[(8-fluoro-3,4-dihydroquinolin-5-yl)oxymethyl]piperidine-3,4-diol;iodomethane
• SMILES: CI.Oc1cc(F)c(N2CC[C@@](O)(COc3ccc(F)c4c3CCC=N4)[C@H](O)C2)c(F)c1
• InChI: InChI=1S/C21H21F3N2O4.CH3I/c22-14-3-4-17(13-2-1-6-25-19(13)14)30-11-21(29)5-7-26(10-18(21)28)20-15(23)8-12(27)9-16(20)24;1-2/h3-4,6,8-9,18,27-29H,1-2,5,7,10-11H2;1H3/t18-,21-;/m1./s1
• InChIKey: VJDXRGSOBBBRLE-IUFJOMBNSA-N
• XLogP: 3.89
• TPSA: 85.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.34
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(2,6-difluoro-4-hydroxyphenyl)-4-[(8-fluoro-3,4-dihydroquinolin-5-yl)oxymethyl]piperidine-3,4-diol;iodomethane?

The IUPAC name of (3R,4R)-1-(2,6-difluoro-4-hydroxyphenyl)-4-[(8-fluoro-3,4-dihydroquinolin-5-yl)oxymethyl]piperidine-3,4-diol;iodomethane (CID 161313246) is (3R,4R)-1-(2,6-difluoro-4-hydroxyphenyl)-4-[(8-fluoro-3,4-dihydroquinolin-5-yl)oxymethyl]piperidine-3,4-diol;iodomethane.

What is the SMILES notation for (3R,4R)-1-(2,6-difluoro-4-hydroxyphenyl)-4-[(8-fluoro-3,4-dihydroquinolin-5-yl)oxymethyl]piperidine-3,4-diol;iodomethane?

The canonical SMILES for (3R,4R)-1-(2,6-difluoro-4-hydroxyphenyl)-4-[(8-fluoro-3,4-dihydroquinolin-5-yl)oxymethyl]piperidine-3,4-diol;iodomethane is CI.Oc1cc(F)c(N2CC[C@@](O)(COc3ccc(F)c4c3CCC=N4)[C@H](O)C2)c(F)c1.

What is the InChIKey of (3R,4R)-1-(2,6-difluoro-4-hydroxyphenyl)-4-[(8-fluoro-3,4-dihydroquinolin-5-yl)oxymethyl]piperidine-3,4-diol;iodomethane?

The InChIKey is VJDXRGSOBBBRLE-IUFJOMBNSA-N. The full InChI is InChI=1S/C21H21F3N2O4.CH3I/c22-14-3-4-17(13-2-1-6-25-19(13)14)30-11-21(29)5-7-26(10-18(21)28)20-15(23)8-12(27)9-16(20)24;1-2/h3-4,6,8-9,18,27-29H,1-2,5,7,10-11H2;1H3/t18-,21-;/m1./s1.

What are the key properties of (3R,4R)-1-(2,6-difluoro-4-hydroxyphenyl)-4-[(8-fluoro-3,4-dihydroquinolin-5-yl)oxymethyl]piperidine-3,4-diol;iodomethane?

(3R,4R)-1-(2,6-difluoro-4-hydroxyphenyl)-4-[(8-fluoro-3,4-dihydroquinolin-5-yl)oxymethyl]piperidine-3,4-diol;iodomethane has a molecular weight of 564.34 g/mol, XLogP of 3.89, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-1-(2,6-difluoro-4-hydroxyphenyl)-4-[(8-fluoro-3,4-dihydroquinolin-5-yl)oxymethyl]piperidine-3,4-diol;iodomethane is sourced from PubChem (CID 161313246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).