[5-[(4-fluorophenoxy)methyl]-1,2-oxazol-3-yl]-[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]methanone

C23H23FN2O5 — CID 110164758

IUPAC[5-[(4-fluorophenoxy)methyl]-1,2-oxazol-3-yl]-[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]methanone
SMILESC[C@]1(O)CN(C(=O)c2cc(COc3ccc(F)cc3)on2)CC[C@@H]1Oc1ccccc1
InChIInChI=1S/C23H23FN2O5/c1-23(28)15-26(12-11-21(23)30-18-5-3-2-4-6-18)22(27)20-13-19(31-25-20)14-29-17-9-7-16(24)8-10-17/h2-10,13,21,28H,11-12,14-15H2,1H3/t21-,23-/m0/s1
InChIKeyBNEZBDMLYOWRJL-GMAHTHKFSA-N
MW426.44 g/mol
LogP3.44
Rot. Bonds6

About [5-[(4-fluorophenoxy)methyl]-1,2-oxazol-3-yl]-[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]methanone

[5-[(4-fluorophenoxy)methyl]-1,2-oxazol-3-yl]-[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]methanone (PubChem CID 110164758) has the molecular formula C23H23FN2O5 and a molecular weight of 426.44 g/mol. Its IUPAC name is [5-[(4-fluorophenoxy)methyl]-1,2-oxazol-3-yl]-[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-[(4-fluorophenoxy)methyl]-1,2-oxazol-3-yl]-[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]methanone
PubChem CID110164758
Molecular FormulaC23H23FN2O5
Molecular Weight426.44 g/mol
Exact Mass426.16
IUPAC Name[5-[(4-fluorophenoxy)methyl]-1,2-oxazol-3-yl]-[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]methanone
SMILESC[C@]1(O)CN(C(=O)c2cc(COc3ccc(F)cc3)on2)CC[C@@H]1Oc1ccccc1
InChIInChI=1S/C23H23FN2O5/c1-23(28)15-26(12-11-21(23)30-18-5-3-2-4-6-18)22(27)20-13-19(31-25-20)14-29-17-9-7-16(24)8-10-17/h2-10,13,21,28H,11-12,14-15H2,1H3/t21-,23-/m0/s1
InChIKeyBNEZBDMLYOWRJL-GMAHTHKFSA-N
XLogP3.44
TPSA85.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 110146736
[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]methanone
CID 110164799
[5-(4-fluorophenyl)furan-2-yl]-[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]methanone
CID 110164757
[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 110147158
5-[(4-fluorophenoxy)methyl]-N-[1-(2-phenoxyacetyl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
CID 154877238
[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-(5-methyl-3-pyridinyl)methanone
CID 110146814
[5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]methanone
CID 42415742
[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-(oxan-4-yl)methanone
CID 110146769
[4-(hydroxymethyl)piperidin-1-yl]-[5-[(3-methoxyphenoxy)methyl]-1,2-oxazol-3-yl]methanone
CID 42361769
1-[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-2-methoxy-2-methylpropan-1-one
CID 110146518
(4-methoxypiperidin-1-yl)-[5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone
CID 28957767
azocan-1-yl-[5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]methanone
CID 24793926

Frequently Asked Questions

What is the IUPAC name of [5-[(4-fluorophenoxy)methyl]-1,2-oxazol-3-yl]-[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]methanone?
The IUPAC name of [5-[(4-fluorophenoxy)methyl]-1,2-oxazol-3-yl]-[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]methanone (CID 110164758) is [5-[(4-fluorophenoxy)methyl]-1,2-oxazol-3-yl]-[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]methanone.
What is the SMILES notation for [5-[(4-fluorophenoxy)methyl]-1,2-oxazol-3-yl]-[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]methanone?
The canonical SMILES for [5-[(4-fluorophenoxy)methyl]-1,2-oxazol-3-yl]-[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]methanone is C[C@]1(O)CN(C(=O)c2cc(COc3ccc(F)cc3)on2)CC[C@@H]1Oc1ccccc1.
What is the InChIKey of [5-[(4-fluorophenoxy)methyl]-1,2-oxazol-3-yl]-[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]methanone?
The InChIKey is BNEZBDMLYOWRJL-GMAHTHKFSA-N. The full InChI is InChI=1S/C23H23FN2O5/c1-23(28)15-26(12-11-21(23)30-18-5-3-2-4-6-18)22(27)20-13-19(31-25-20)14-29-17-9-7-16(24)8-10-17/h2-10,13,21,28H,11-12,14-15H2,1H3/t21-,23-/m0/s1.
What are the key properties of [5-[(4-fluorophenoxy)methyl]-1,2-oxazol-3-yl]-[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]methanone?
[5-[(4-fluorophenoxy)methyl]-1,2-oxazol-3-yl]-[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]methanone has a molecular weight of 426.44 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-fluorophenoxy)methyl]-1,2-oxazol-3-yl]-[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]methanone is sourced from PubChem (CID 110164758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).