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

C22H30FN3O3 — CID 75536259

IUPAC(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-2-[[(1-methylpiperidin-4-yl)amino]methyl]oxan-3-ol
SMILESCN1CCC(NC[C@H]2O[C@H](Cc3cc(-c4ccc(F)cc4)on3)CC[C@@H]2O)CC1
InChIInChI=1S/C22H30FN3O3/c1-26-10-8-17(9-11-26)24-14-22-20(27)7-6-19(28-22)12-18-13-21(29-25-18)15-2-4-16(23)5-3-15/h2-5,13,17,19-20,22,24,27H,6-12,14H2,1H3/t19-,20-,22+/m0/s1
InChIKeyCYXPDXQFBYVEES-JAXLGGSGSA-N
MW403.50 g/mol
LogP2.62
Rot. Bonds6

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

(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-2-[[(1-methylpiperidin-4-yl)amino]methyl]oxan-3-ol (PubChem CID 75536259) has the molecular formula C22H30FN3O3 and a molecular weight of 403.50 g/mol. Its IUPAC name is (2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-2-[[(1-methylpiperidin-4-yl)amino]methyl]oxan-3-ol.

Molecular Properties

Compound Name(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-2-[[(1-methylpiperidin-4-yl)amino]methyl]oxan-3-ol
PubChem CID75536259
Molecular FormulaC22H30FN3O3
Molecular Weight403.50 g/mol
Exact Mass403.23
IUPAC Name(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-2-[[(1-methylpiperidin-4-yl)amino]methyl]oxan-3-ol
SMILESCN1CCC(NC[C@H]2O[C@H](Cc3cc(-c4ccc(F)cc4)on3)CC[C@@H]2O)CC1
InChIInChI=1S/C22H30FN3O3/c1-26-10-8-17(9-11-26)24-14-22-20(27)7-6-19(28-22)12-18-13-21(29-25-18)15-2-4-16(23)5-3-15/h2-5,13,17,19-20,22,24,27H,6-12,14H2,1H3/t19-,20-,22+/m0/s1
InChIKeyCYXPDXQFBYVEES-JAXLGGSGSA-N
XLogP2.62
TPSA70.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-2-[[(1-methylpiperidin-4-yl)amino]methyl]oxan-3-ol?
The IUPAC name of (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) is (2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-2-[[(1-methylpiperidin-4-yl)amino]methyl]oxan-3-ol.
What is the SMILES notation for (2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-2-[[(1-methylpiperidin-4-yl)amino]methyl]oxan-3-ol?
The canonical SMILES for (2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-2-[[(1-methylpiperidin-4-yl)amino]methyl]oxan-3-ol is CN1CCC(NC[C@H]2O[C@H](Cc3cc(-c4ccc(F)cc4)on3)CC[C@@H]2O)CC1.
What is the InChIKey of (2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-2-[[(1-methylpiperidin-4-yl)amino]methyl]oxan-3-ol?
The InChIKey is CYXPDXQFBYVEES-JAXLGGSGSA-N. The full InChI is InChI=1S/C22H30FN3O3/c1-26-10-8-17(9-11-26)24-14-22-20(27)7-6-19(28-22)12-18-13-21(29-25-18)15-2-4-16(23)5-3-15/h2-5,13,17,19-20,22,24,27H,6-12,14H2,1H3/t19-,20-,22+/m0/s1.
What are the key properties of (2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-2-[[(1-methylpiperidin-4-yl)amino]methyl]oxan-3-ol?
(2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-2-[[(1-methylpiperidin-4-yl)amino]methyl]oxan-3-ol has a molecular weight of 403.50 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,6S)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]-2-[[(1-methylpiperidin-4-yl)amino]methyl]oxan-3-ol is sourced from PubChem (CID 75536259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).