(2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-[methyl(2-pyridin-2-ylethyl)amino]oxolan-3-ol

C28H33F2N3O3 — CID 28961265

IUPAC(2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-[methyl(2-pyridin-2-ylethyl)amino]oxolan-3-ol
SMILESCN(CCc1ccccn1)[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CN(Cc1ccc(F)cc1)Cc1ccc(F)cc1
InChIInChI=1S/C28H33F2N3O3/c1-32(15-13-24-4-2-3-14-31-24)27-25(36-26(19-34)28(27)35)18-33(16-20-5-9-22(29)10-6-20)17-21-7-11-23(30)12-8-21/h2-12,14,25-28,34-35H,13,15-19H2,1H3/t25-,26+,27+,28-/m1/s1
InChIKeyARDFLTNFCDYTIN-WXIAYYLYSA-N
MW497.59 g/mol
LogP3.03
Rot. Bonds11

About (2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-[methyl(2-pyridin-2-ylethyl)amino]oxolan-3-ol

(2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-[methyl(2-pyridin-2-ylethyl)amino]oxolan-3-ol (PubChem CID 28961265) has the molecular formula C28H33F2N3O3 and a molecular weight of 497.59 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-[methyl(2-pyridin-2-ylethyl)amino]oxolan-3-ol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-[methyl(2-pyridin-2-ylethyl)amino]oxolan-3-ol
PubChem CID28961265
Molecular FormulaC28H33F2N3O3
Molecular Weight497.59 g/mol
Exact Mass497.25
IUPAC Name(2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-[methyl(2-pyridin-2-ylethyl)amino]oxolan-3-ol
SMILESCN(CCc1ccccn1)[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CN(Cc1ccc(F)cc1)Cc1ccc(F)cc1
InChIInChI=1S/C28H33F2N3O3/c1-32(15-13-24-4-2-3-14-31-24)27-25(36-26(19-34)28(27)35)18-33(16-20-5-9-22(29)10-6-20)17-21-7-11-23(30)12-8-21/h2-12,14,25-28,34-35H,13,15-19H2,1H3/t25-,26+,27+,28-/m1/s1
InChIKeyARDFLTNFCDYTIN-WXIAYYLYSA-N
XLogP3.03
TPSA69.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-[methyl(2-pyridin-2-ylethyl)amino]oxolan-3-ol?
The IUPAC name of (2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-[methyl(2-pyridin-2-ylethyl)amino]oxolan-3-ol (CID 28961265) is (2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-[methyl(2-pyridin-2-ylethyl)amino]oxolan-3-ol.
What is the SMILES notation for (2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-[methyl(2-pyridin-2-ylethyl)amino]oxolan-3-ol?
The canonical SMILES for (2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-[methyl(2-pyridin-2-ylethyl)amino]oxolan-3-ol is CN(CCc1ccccn1)[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-[methyl(2-pyridin-2-ylethyl)amino]oxolan-3-ol?
The InChIKey is ARDFLTNFCDYTIN-WXIAYYLYSA-N. The full InChI is InChI=1S/C28H33F2N3O3/c1-32(15-13-24-4-2-3-14-31-24)27-25(36-26(19-34)28(27)35)18-33(16-20-5-9-22(29)10-6-20)17-21-7-11-23(30)12-8-21/h2-12,14,25-28,34-35H,13,15-19H2,1H3/t25-,26+,27+,28-/m1/s1.
What are the key properties of (2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-[methyl(2-pyridin-2-ylethyl)amino]oxolan-3-ol?
(2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-[methyl(2-pyridin-2-ylethyl)amino]oxolan-3-ol has a molecular weight of 497.59 g/mol, XLogP of 3.03, 11 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-[methyl(2-pyridin-2-ylethyl)amino]oxolan-3-ol is sourced from PubChem (CID 28961265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).