N,3-dihydroxy-3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-methyl-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]propanamide

C22H21F3N2O6 — CID 75103418

IUPACN,3-dihydroxy-3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-methyl-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]propanamide
SMILESCC(OCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)(C(=O)NO)C(O)c1cc(CO)on1
InChIInChI=1S/C22H21F3N2O6/c1-21(20(30)26-31,19(29)18-10-17(11-28)33-27-18)32-12-13-2-4-14(5-3-13)15-6-8-16(9-7-15)22(23,24)25/h2-10,19,28-29,31H,11-12H2,1H3,(H,26,30)
InChIKeyQDXWKVCFXDWWRQ-UHFFFAOYSA-N
MW466.41 g/mol
LogP3.37
Rot. Bonds8

About N,3-dihydroxy-3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-methyl-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]propanamide

N,3-dihydroxy-3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-methyl-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]propanamide (PubChem CID 75103418) has the molecular formula C22H21F3N2O6 and a molecular weight of 466.41 g/mol. Its IUPAC name is N,3-dihydroxy-3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-methyl-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]propanamide.

Molecular Properties

Compound NameN,3-dihydroxy-3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-methyl-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]propanamide
PubChem CID75103418
Molecular FormulaC22H21F3N2O6
Molecular Weight466.41 g/mol
Exact Mass466.14
IUPAC NameN,3-dihydroxy-3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-methyl-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]propanamide
SMILESCC(OCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)(C(=O)NO)C(O)c1cc(CO)on1
InChIInChI=1S/C22H21F3N2O6/c1-21(20(30)26-31,19(29)18-10-17(11-28)33-27-18)32-12-13-2-4-14(5-3-13)15-6-8-16(9-7-15)22(23,24)25/h2-10,19,28-29,31H,11-12H2,1H3,(H,26,30)
InChIKeyQDXWKVCFXDWWRQ-UHFFFAOYSA-N
XLogP3.37
TPSA125.05 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.41
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,3-dihydroxy-3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-methyl-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]propanamide?
The IUPAC name of N,3-dihydroxy-3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-methyl-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]propanamide (CID 75103418) is N,3-dihydroxy-3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-methyl-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]propanamide.
What is the SMILES notation for N,3-dihydroxy-3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-methyl-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]propanamide?
The canonical SMILES for N,3-dihydroxy-3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-methyl-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]propanamide is CC(OCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)(C(=O)NO)C(O)c1cc(CO)on1.
What is the InChIKey of N,3-dihydroxy-3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-methyl-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]propanamide?
The InChIKey is QDXWKVCFXDWWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O6/c1-21(20(30)26-31,19(29)18-10-17(11-28)33-27-18)32-12-13-2-4-14(5-3-13)15-6-8-16(9-7-15)22(23,24)25/h2-10,19,28-29,31H,11-12H2,1H3,(H,26,30).
What are the key properties of N,3-dihydroxy-3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-methyl-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]propanamide?
N,3-dihydroxy-3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-methyl-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]propanamide has a molecular weight of 466.41 g/mol, XLogP of 3.37, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dihydroxy-3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-methyl-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]propanamide is sourced from PubChem (CID 75103418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).