(2R,3S,6S)-2-[[(2-chlorophenyl)methylamino]methyl]-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol

C23H24ClFN2O3 — CID 75366949

IUPAC(2R,3S,6S)-2-[[(2-chlorophenyl)methylamino]methyl]-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol
SMILESO[C@H]1CC[C@@H](Cc2cc(-c3ccc(F)cc3)on2)O[C@@H]1CNCc1ccccc1Cl
InChIInChI=1S/C23H24ClFN2O3/c24-20-4-2-1-3-16(20)13-26-14-23-21(28)10-9-19(29-23)11-18-12-22(30-27-18)15-5-7-17(25)8-6-15/h1-8,12,19,21,23,26,28H,9-11,13-14H2/t19-,21-,23+/m0/s1
InChIKeyODKGKIULSPMZRC-IEIRFRATSA-N
MW430.91 g/mol
LogP4.37
Rot. Bonds7

About (2R,3S,6S)-2-[[(2-chlorophenyl)methylamino]methyl]-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol

(2R,3S,6S)-2-[[(2-chlorophenyl)methylamino]methyl]-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol (PubChem CID 75366949) has the molecular formula C23H24ClFN2O3 and a molecular weight of 430.91 g/mol. Its IUPAC name is (2R,3S,6S)-2-[[(2-chlorophenyl)methylamino]methyl]-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol.

Molecular Properties

Compound Name(2R,3S,6S)-2-[[(2-chlorophenyl)methylamino]methyl]-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol
PubChem CID75366949
Molecular FormulaC23H24ClFN2O3
Molecular Weight430.91 g/mol
Exact Mass430.15
IUPAC Name(2R,3S,6S)-2-[[(2-chlorophenyl)methylamino]methyl]-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol
SMILESO[C@H]1CC[C@@H](Cc2cc(-c3ccc(F)cc3)on2)O[C@@H]1CNCc1ccccc1Cl
InChIInChI=1S/C23H24ClFN2O3/c24-20-4-2-1-3-16(20)13-26-14-23-21(28)10-9-19(29-23)11-18-12-22(30-27-18)15-5-7-17(25)8-6-15/h1-8,12,19,21,23,26,28H,9-11,13-14H2/t19-,21-,23+/m0/s1
InChIKeyODKGKIULSPMZRC-IEIRFRATSA-N
XLogP4.37
TPSA67.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.91
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-cyclohexyl-3-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]urea
CID 75366945
(2R,3S,6S)-2-[(cyclohexylamino)methyl]-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol
CID 75536255
2-fluoro-N-[[(2R,3S,6S)-3-hydroxy-6-[[5-(piperazin-1-ylmethyl)-1,2-oxazol-3-yl]methyl]oxan-2-yl]methyl]benzamide
CID 75367037
(2R,3S,6S)-2-(aminomethyl)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol
CID 75366939
2-fluoro-N-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]benzamide
CID 75366942
4-fluoro-N-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]benzamide
CID 75366943
(2R,3S,6S)-2-(diethylaminomethyl)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol
CID 75366948
N-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]-2-methoxyacetamide
CID 75536242
N-[[(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]-2,2-dimethylpropanamide
CID 75536243
(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-2-[(3-methylbutylamino)methyl]oxan-3-ol
CID 75536258
(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-2-[[(1-methylpiperidin-4-yl)amino]methyl]oxan-3-ol
CID 75536259
(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-2-[[(4-methylphenyl)methylamino]methyl]oxan-3-ol
CID 75536265

Frequently Asked Questions

What is the IUPAC name of (2R,3S,6S)-2-[[(2-chlorophenyl)methylamino]methyl]-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol?
The IUPAC name of (2R,3S,6S)-2-[[(2-chlorophenyl)methylamino]methyl]-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol (CID 75366949) is (2R,3S,6S)-2-[[(2-chlorophenyl)methylamino]methyl]-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol.
What is the SMILES notation for (2R,3S,6S)-2-[[(2-chlorophenyl)methylamino]methyl]-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol?
The canonical SMILES for (2R,3S,6S)-2-[[(2-chlorophenyl)methylamino]methyl]-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol is O[C@H]1CC[C@@H](Cc2cc(-c3ccc(F)cc3)on2)O[C@@H]1CNCc1ccccc1Cl.
What is the InChIKey of (2R,3S,6S)-2-[[(2-chlorophenyl)methylamino]methyl]-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol?
The InChIKey is ODKGKIULSPMZRC-IEIRFRATSA-N. The full InChI is InChI=1S/C23H24ClFN2O3/c24-20-4-2-1-3-16(20)13-26-14-23-21(28)10-9-19(29-23)11-18-12-22(30-27-18)15-5-7-17(25)8-6-15/h1-8,12,19,21,23,26,28H,9-11,13-14H2/t19-,21-,23+/m0/s1.
What are the key properties of (2R,3S,6S)-2-[[(2-chlorophenyl)methylamino]methyl]-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol?
(2R,3S,6S)-2-[[(2-chlorophenyl)methylamino]methyl]-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol has a molecular weight of 430.91 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,6S)-2-[[(2-chlorophenyl)methylamino]methyl]-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol is sourced from PubChem (CID 75366949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).