(2S,3S,4S,5R)-4-[benzyl(methyl)amino]-5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)oxolan-3-ol

C21H27FN2O3 — CID 38026759

IUPAC(2S,3S,4S,5R)-4-[benzyl(methyl)amino]-5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)oxolan-3-ol
SMILESCN(Cc1ccccc1)[C@H]1[C@H](O)[C@H](CO)O[C@@H]1CNCc1ccc(F)cc1
InChIInChI=1S/C21H27FN2O3/c1-24(13-16-5-3-2-4-6-16)20-18(27-19(14-25)21(20)26)12-23-11-15-7-9-17(22)10-8-15/h2-10,18-21,23,25-26H,11-14H2,1H3/t18-,19+,20-,21-/m1/s1
InChIKeyOYTNJOYCFVAJEH-PLACYPQZSA-N
MW374.46 g/mol
LogP1.54
Rot. Bonds8

About (2S,3S,4S,5R)-4-[benzyl(methyl)amino]-5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)oxolan-3-ol

(2S,3S,4S,5R)-4-[benzyl(methyl)amino]-5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 38026759) has the molecular formula C21H27FN2O3 and a molecular weight of 374.46 g/mol. Its IUPAC name is (2S,3S,4S,5R)-4-[benzyl(methyl)amino]-5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2S,3S,4S,5R)-4-[benzyl(methyl)amino]-5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)oxolan-3-ol
PubChem CID38026759
Molecular FormulaC21H27FN2O3
Molecular Weight374.46 g/mol
Exact Mass374.20
IUPAC Name(2S,3S,4S,5R)-4-[benzyl(methyl)amino]-5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)oxolan-3-ol
SMILESCN(Cc1ccccc1)[C@H]1[C@H](O)[C@H](CO)O[C@@H]1CNCc1ccc(F)cc1
InChIInChI=1S/C21H27FN2O3/c1-24(13-16-5-3-2-4-6-16)20-18(27-19(14-25)21(20)26)12-23-11-15-7-9-17(22)10-8-15/h2-10,18-21,23,25-26H,11-14H2,1H3/t18-,19+,20-,21-/m1/s1
InChIKeyOYTNJOYCFVAJEH-PLACYPQZSA-N
XLogP1.54
TPSA64.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-4-[benzyl(methyl)amino]-5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2S,3S,4S,5R)-4-[benzyl(methyl)amino]-5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)oxolan-3-ol (CID 38026759) is (2S,3S,4S,5R)-4-[benzyl(methyl)amino]-5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2S,3S,4S,5R)-4-[benzyl(methyl)amino]-5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2S,3S,4S,5R)-4-[benzyl(methyl)amino]-5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)oxolan-3-ol is CN(Cc1ccccc1)[C@H]1[C@H](O)[C@H](CO)O[C@@H]1CNCc1ccc(F)cc1.
What is the InChIKey of (2S,3S,4S,5R)-4-[benzyl(methyl)amino]-5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is OYTNJOYCFVAJEH-PLACYPQZSA-N. The full InChI is InChI=1S/C21H27FN2O3/c1-24(13-16-5-3-2-4-6-16)20-18(27-19(14-25)21(20)26)12-23-11-15-7-9-17(22)10-8-15/h2-10,18-21,23,25-26H,11-14H2,1H3/t18-,19+,20-,21-/m1/s1.
What are the key properties of (2S,3S,4S,5R)-4-[benzyl(methyl)amino]-5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)oxolan-3-ol?
(2S,3S,4S,5R)-4-[benzyl(methyl)amino]-5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 374.46 g/mol, XLogP of 1.54, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-4-[benzyl(methyl)amino]-5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 38026759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).