(2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-3-ol

C26H34F2N2O4 — CID 28961248

IUPAC(2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-3-ol
SMILESCOC[C@H]1CCCN1[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CN(Cc1ccc(F)cc1)Cc1ccc(F)cc1
InChIInChI=1S/C26H34F2N2O4/c1-33-17-22-3-2-12-30(22)25-23(34-24(16-31)26(25)32)15-29(13-18-4-8-20(27)9-5-18)14-19-6-10-21(28)11-7-19/h4-11,22-26,31-32H,2-3,12-17H2,1H3/t22-,23-,24+,25+,26-/m1/s1
InChIKeyMIZYMXHQYFZHLH-PUHDZGQXSA-N
MW476.56 g/mol
LogP2.57
Rot. Bonds10

About (2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-3-ol

(2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-3-ol (PubChem CID 28961248) has the molecular formula C26H34F2N2O4 and a molecular weight of 476.56 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-3-ol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-3-ol
PubChem CID28961248
Molecular FormulaC26H34F2N2O4
Molecular Weight476.56 g/mol
Exact Mass476.25
IUPAC Name(2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-3-ol
SMILESCOC[C@H]1CCCN1[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CN(Cc1ccc(F)cc1)Cc1ccc(F)cc1
InChIInChI=1S/C26H34F2N2O4/c1-33-17-22-3-2-12-30(22)25-23(34-24(16-31)26(25)32)15-29(13-18-4-8-20(27)9-5-18)14-19-6-10-21(28)11-7-19/h4-11,22-26,31-32H,2-3,12-17H2,1H3/t22-,23-,24+,25+,26-/m1/s1
InChIKeyMIZYMXHQYFZHLH-PUHDZGQXSA-N
XLogP2.57
TPSA65.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-3-ol?
The IUPAC name of (2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-3-ol (CID 28961248) is (2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-3-ol.
What is the SMILES notation for (2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-3-ol?
The canonical SMILES for (2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-3-ol is COC[C@H]1CCCN1[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CN(Cc1ccc(F)cc1)Cc1ccc(F)cc1.
What is the InChIKey of (2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-3-ol?
The InChIKey is MIZYMXHQYFZHLH-PUHDZGQXSA-N. The full InChI is InChI=1S/C26H34F2N2O4/c1-33-17-22-3-2-12-30(22)25-23(34-24(16-31)26(25)32)15-29(13-18-4-8-20(27)9-5-18)14-19-6-10-21(28)11-7-19/h4-11,22-26,31-32H,2-3,12-17H2,1H3/t22-,23-,24+,25+,26-/m1/s1.
What are the key properties of (2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-3-ol?
(2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-3-ol has a molecular weight of 476.56 g/mol, XLogP of 2.57, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]oxolan-3-ol is sourced from PubChem (CID 28961248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).