(2R,3R,4R,5S)-1-[3,3-bis(4-fluorophenyl)prop-2-enyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

C21H23F2NO4 — CID 14819944

IUPAC(2R,3R,4R,5S)-1-[3,3-bis(4-fluorophenyl)prop-2-enyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CC=C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C21H23F2NO4/c22-15-5-1-13(2-6-15)17(14-3-7-16(23)8-4-14)9-10-24-11-19(26)21(28)20(27)18(24)12-25/h1-9,18-21,25-28H,10-12H2/t18-,19+,20-,21-/m1/s1
InChIKeyWXPAVMHHZFXMGH-PLACYPQZSA-N
MW391.41 g/mol
LogP1.16
Rot. Bonds5

About (2R,3R,4R,5S)-1-[3,3-bis(4-fluorophenyl)prop-2-enyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

(2R,3R,4R,5S)-1-[3,3-bis(4-fluorophenyl)prop-2-enyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (PubChem CID 14819944) has the molecular formula C21H23F2NO4 and a molecular weight of 391.41 g/mol. Its IUPAC name is (2R,3R,4R,5S)-1-[3,3-bis(4-fluorophenyl)prop-2-enyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-1-[3,3-bis(4-fluorophenyl)prop-2-enyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
PubChem CID14819944
Molecular FormulaC21H23F2NO4
Molecular Weight391.41 g/mol
Exact Mass391.16
IUPAC Name(2R,3R,4R,5S)-1-[3,3-bis(4-fluorophenyl)prop-2-enyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CC=C(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C21H23F2NO4/c22-15-5-1-13(2-6-15)17(14-3-7-16(23)8-4-14)9-10-24-11-19(26)21(28)20(27)18(24)12-25/h1-9,18-21,25-28H,10-12H2/t18-,19+,20-,21-/m1/s1
InChIKeyWXPAVMHHZFXMGH-PLACYPQZSA-N
XLogP1.16
TPSA84.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 51.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2R,3R,4R,5S)-1-[3,3-bis(4-fluorophenyl)prop-2-enyl]-2-(hydroxymethyl)piperidine-3,4,5-triol with MolForge

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Related Compounds

(2R)-3-[(2S,6R)-2,6-bis[2-(3-fluorophenyl)ethyl]piperidin-1-yl]propane-1,2-diol
CID 76311251
(2R)-3-[(2R,6S)-2,6-bis(2-phenylethyl)piperidin-1-yl]propane-1,2-diol
CID 76318455
(2R)-3-[(2S,6R)-2,6-bis[2-(3,5-difluorophenyl)ethyl]piperidin-1-yl]propane-1,2-diol
CID 76318464
(2S)-3-[(2R,6S)-2,6-bis(2-phenylethyl)piperidin-1-yl]propane-1,2-diol
CID 76329324
(1R,2R,5S)-5-(3-fluoropropoxy)-2-(4-phenylpiperidin-1-yl)cyclohexan-1-ol
CID 122181072
(2R,3R,4R)-2-(Hydroxymethyl)-1-(2-phenylethyl)piperidine-3,4-diol
CID 15945971
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-{5-[4-(2-methoxyethyl)phenyl]pentyl}piperidine-3,4,5-triol
CID 166625089
(2S)-3-[(2S,6R)-2,6-bis[2-(3-fluorophenyl)ethyl]piperidin-1-yl]propane-1,2-diol
CID 76322133
3,4,5-Piperidinetriol, 2-(hydroxymethyl)-1-(3-phenylpropyl)-, (2R,3R,4R,5S)-
CID 451530
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-(4-phenylbutyl)piperidine-3,4,5-triol
CID 503980
N-(3-phenyl-2-propenyl)-1-deoxynojirimycin
CID 6438405
(2R,3R,4R,5S)-1-benzyl-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 10131235

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-1-[3,3-bis(4-fluorophenyl)prop-2-enyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S)-1-[3,3-bis(4-fluorophenyl)prop-2-enyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (CID 14819944) is (2R,3R,4R,5S)-1-[3,3-bis(4-fluorophenyl)prop-2-enyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S)-1-[3,3-bis(4-fluorophenyl)prop-2-enyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S)-1-[3,3-bis(4-fluorophenyl)prop-2-enyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CC=C(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of (2R,3R,4R,5S)-1-[3,3-bis(4-fluorophenyl)prop-2-enyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The InChIKey is WXPAVMHHZFXMGH-PLACYPQZSA-N. The full InChI is InChI=1S/C21H23F2NO4/c22-15-5-1-13(2-6-15)17(14-3-7-16(23)8-4-14)9-10-24-11-19(26)21(28)20(27)18(24)12-25/h1-9,18-21,25-28H,10-12H2/t18-,19+,20-,21-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-1-[3,3-bis(4-fluorophenyl)prop-2-enyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
(2R,3R,4R,5S)-1-[3,3-bis(4-fluorophenyl)prop-2-enyl]-2-(hydroxymethyl)piperidine-3,4,5-triol has a molecular weight of 391.41 g/mol, XLogP of 1.16, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-1-[3,3-bis(4-fluorophenyl)prop-2-enyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is sourced from PubChem (CID 14819944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).