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

C22H29FN2O3 — CID 28962219

IUPAC(2S,3S,4R,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]oxolan-3-ol
SMILESCN(CCc1ccccc1)[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CNCc1ccc(F)cc1
InChIInChI=1S/C22H29FN2O3/c1-25(12-11-16-5-3-2-4-6-16)21-19(28-20(15-26)22(21)27)14-24-13-17-7-9-18(23)10-8-17/h2-10,19-22,24,26-27H,11-15H2,1H3/t19-,20+,21+,22-/m1/s1
InChIKeyMXSATZMOVHAEIK-CLAROIROSA-N
MW388.48 g/mol
LogP1.58
Rot. Bonds9

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

(2S,3S,4R,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]oxolan-3-ol (PubChem CID 28962219) has the molecular formula C22H29FN2O3 and a molecular weight of 388.48 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]oxolan-3-ol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]oxolan-3-ol
PubChem CID28962219
Molecular FormulaC22H29FN2O3
Molecular Weight388.48 g/mol
Exact Mass388.22
IUPAC Name(2S,3S,4R,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]oxolan-3-ol
SMILESCN(CCc1ccccc1)[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CNCc1ccc(F)cc1
InChIInChI=1S/C22H29FN2O3/c1-25(12-11-16-5-3-2-4-6-16)21-19(28-20(15-26)22(21)27)14-24-13-17-7-9-18(23)10-8-17/h2-10,19-22,24,26-27H,11-15H2,1H3/t19-,20+,21+,22-/m1/s1
InChIKeyMXSATZMOVHAEIK-CLAROIROSA-N
XLogP1.58
TPSA64.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.48
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]oxolan-3-ol?
The IUPAC name of (2S,3S,4R,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]oxolan-3-ol (CID 28962219) is (2S,3S,4R,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]oxolan-3-ol.
What is the SMILES notation for (2S,3S,4R,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]oxolan-3-ol?
The canonical SMILES for (2S,3S,4R,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]oxolan-3-ol is CN(CCc1ccccc1)[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CNCc1ccc(F)cc1.
What is the InChIKey of (2S,3S,4R,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]oxolan-3-ol?
The InChIKey is MXSATZMOVHAEIK-CLAROIROSA-N. The full InChI is InChI=1S/C22H29FN2O3/c1-25(12-11-16-5-3-2-4-6-16)21-19(28-20(15-26)22(21)27)14-24-13-17-7-9-18(23)10-8-17/h2-10,19-22,24,26-27H,11-15H2,1H3/t19-,20+,21+,22-/m1/s1.
What are the key properties of (2S,3S,4R,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]oxolan-3-ol?
(2S,3S,4R,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]oxolan-3-ol has a molecular weight of 388.48 g/mol, XLogP of 1.58, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-5-[[(4-fluorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]oxolan-3-ol is sourced from PubChem (CID 28962219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).