[5-[(2,4-difluorophenoxy)methyl]-1,2-oxazol-3-yl]-[4-[(1R)-1-hydroxy-3-methylbutyl]piperidin-1-yl]methanone

C21H26F2N2O4 — CID 26320748

IUPAC[5-[(2,4-difluorophenoxy)methyl]-1,2-oxazol-3-yl]-[4-[(1R)-1-hydroxy-3-methylbutyl]piperidin-1-yl]methanone
SMILESCC(C)C[C@@H](O)C1CCN(C(=O)c2cc(COc3ccc(F)cc3F)on2)CC1
InChIInChI=1S/C21H26F2N2O4/c1-13(2)9-19(26)14-5-7-25(8-6-14)21(27)18-11-16(29-24-18)12-28-20-4-3-15(22)10-17(20)23/h3-4,10-11,13-14,19,26H,5-9,12H2,1-2H3/t19-/m1/s1
InChIKeyMTCMADCJOVYAOE-LJQANCHMSA-N
MW408.45 g/mol
LogP3.79
Rot. Bonds7

About [5-[(2,4-difluorophenoxy)methyl]-1,2-oxazol-3-yl]-[4-[(1R)-1-hydroxy-3-methylbutyl]piperidin-1-yl]methanone

[5-[(2,4-difluorophenoxy)methyl]-1,2-oxazol-3-yl]-[4-[(1R)-1-hydroxy-3-methylbutyl]piperidin-1-yl]methanone (PubChem CID 26320748) has the molecular formula C21H26F2N2O4 and a molecular weight of 408.45 g/mol. Its IUPAC name is [5-[(2,4-difluorophenoxy)methyl]-1,2-oxazol-3-yl]-[4-[(1R)-1-hydroxy-3-methylbutyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-[(2,4-difluorophenoxy)methyl]-1,2-oxazol-3-yl]-[4-[(1R)-1-hydroxy-3-methylbutyl]piperidin-1-yl]methanone
PubChem CID26320748
Molecular FormulaC21H26F2N2O4
Molecular Weight408.45 g/mol
Exact Mass408.19
IUPAC Name[5-[(2,4-difluorophenoxy)methyl]-1,2-oxazol-3-yl]-[4-[(1R)-1-hydroxy-3-methylbutyl]piperidin-1-yl]methanone
SMILESCC(C)C[C@@H](O)C1CCN(C(=O)c2cc(COc3ccc(F)cc3F)on2)CC1
InChIInChI=1S/C21H26F2N2O4/c1-13(2)9-19(26)14-5-7-25(8-6-14)21(27)18-11-16(29-24-18)12-28-20-4-3-15(22)10-17(20)23/h3-4,10-11,13-14,19,26H,5-9,12H2,1-2H3/t19-/m1/s1
InChIKeyMTCMADCJOVYAOE-LJQANCHMSA-N
XLogP3.79
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [5-[(2,4-difluorophenoxy)methyl]-1,2-oxazol-3-yl]-[4-[(1R)-1-hydroxy-3-methylbutyl]piperidin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-[(2,4-difluorophenoxy)methyl]-1,2-oxazol-3-yl]-[4-[(1R)-1-hydroxy-3-methylbutyl]piperidin-1-yl]methanone?
The IUPAC name of [5-[(2,4-difluorophenoxy)methyl]-1,2-oxazol-3-yl]-[4-[(1R)-1-hydroxy-3-methylbutyl]piperidin-1-yl]methanone (CID 26320748) is [5-[(2,4-difluorophenoxy)methyl]-1,2-oxazol-3-yl]-[4-[(1R)-1-hydroxy-3-methylbutyl]piperidin-1-yl]methanone.
What is the SMILES notation for [5-[(2,4-difluorophenoxy)methyl]-1,2-oxazol-3-yl]-[4-[(1R)-1-hydroxy-3-methylbutyl]piperidin-1-yl]methanone?
The canonical SMILES for [5-[(2,4-difluorophenoxy)methyl]-1,2-oxazol-3-yl]-[4-[(1R)-1-hydroxy-3-methylbutyl]piperidin-1-yl]methanone is CC(C)C[C@@H](O)C1CCN(C(=O)c2cc(COc3ccc(F)cc3F)on2)CC1.
What is the InChIKey of [5-[(2,4-difluorophenoxy)methyl]-1,2-oxazol-3-yl]-[4-[(1R)-1-hydroxy-3-methylbutyl]piperidin-1-yl]methanone?
The InChIKey is MTCMADCJOVYAOE-LJQANCHMSA-N. The full InChI is InChI=1S/C21H26F2N2O4/c1-13(2)9-19(26)14-5-7-25(8-6-14)21(27)18-11-16(29-24-18)12-28-20-4-3-15(22)10-17(20)23/h3-4,10-11,13-14,19,26H,5-9,12H2,1-2H3/t19-/m1/s1.
What are the key properties of [5-[(2,4-difluorophenoxy)methyl]-1,2-oxazol-3-yl]-[4-[(1R)-1-hydroxy-3-methylbutyl]piperidin-1-yl]methanone?
[5-[(2,4-difluorophenoxy)methyl]-1,2-oxazol-3-yl]-[4-[(1R)-1-hydroxy-3-methylbutyl]piperidin-1-yl]methanone has a molecular weight of 408.45 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2,4-difluorophenoxy)methyl]-1,2-oxazol-3-yl]-[4-[(1R)-1-hydroxy-3-methylbutyl]piperidin-1-yl]methanone is sourced from PubChem (CID 26320748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).