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

C21H20F3N3O6 — CID 87355140

IUPAC(2S,3S)-N,3-dihydroxy-3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-methyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]propanamide
SMILESC[C@@](OCc1ccc(-c2ccc(C(F)(F)F)cn2)cc1)(C(=O)NO)[C@@H](O)c1cc(CO)on1
InChIInChI=1S/C21H20F3N3O6/c1-20(19(30)26-31,18(29)17-8-15(10-28)33-27-17)32-11-12-2-4-13(5-3-12)16-7-6-14(9-25-16)21(22,23)24/h2-9,18,28-29,31H,10-11H2,1H3,(H,26,30)/t18-,20-/m0/s1
InChIKeyZNIFVTWFFPYKNR-ICSRJNTNSA-N
MW467.40 g/mol
LogP2.76
Rot. Bonds8

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

(2S,3S)-N,3-dihydroxy-3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-methyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]propanamide (PubChem CID 87355140) has the molecular formula C21H20F3N3O6 and a molecular weight of 467.40 g/mol. Its IUPAC name is (2S,3S)-N,3-dihydroxy-3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-methyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]propanamide.

Molecular Properties

Compound Name(2S,3S)-N,3-dihydroxy-3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-methyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]propanamide
PubChem CID87355140
Molecular FormulaC21H20F3N3O6
Molecular Weight467.40 g/mol
Exact Mass467.13
IUPAC Name(2S,3S)-N,3-dihydroxy-3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-methyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]propanamide
SMILESC[C@@](OCc1ccc(-c2ccc(C(F)(F)F)cn2)cc1)(C(=O)NO)[C@@H](O)c1cc(CO)on1
InChIInChI=1S/C21H20F3N3O6/c1-20(19(30)26-31,18(29)17-8-15(10-28)33-27-17)32-11-12-2-4-13(5-3-12)16-7-6-14(9-25-16)21(22,23)24/h2-9,18,28-29,31H,10-11H2,1H3,(H,26,30)/t18-,20-/m0/s1
InChIKeyZNIFVTWFFPYKNR-ICSRJNTNSA-N
XLogP2.76
TPSA137.94 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.40
LogP ≤ 52.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 (2S,3S)-N,3-dihydroxy-3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-methyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]propanamide?
The IUPAC name of (2S,3S)-N,3-dihydroxy-3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-methyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]propanamide (CID 87355140) is (2S,3S)-N,3-dihydroxy-3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-methyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]propanamide.
What is the SMILES notation for (2S,3S)-N,3-dihydroxy-3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-methyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]propanamide?
The canonical SMILES for (2S,3S)-N,3-dihydroxy-3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-methyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]propanamide is C[C@@](OCc1ccc(-c2ccc(C(F)(F)F)cn2)cc1)(C(=O)NO)[C@@H](O)c1cc(CO)on1.
What is the InChIKey of (2S,3S)-N,3-dihydroxy-3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-methyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]propanamide?
The InChIKey is ZNIFVTWFFPYKNR-ICSRJNTNSA-N. The full InChI is InChI=1S/C21H20F3N3O6/c1-20(19(30)26-31,18(29)17-8-15(10-28)33-27-17)32-11-12-2-4-13(5-3-12)16-7-6-14(9-25-16)21(22,23)24/h2-9,18,28-29,31H,10-11H2,1H3,(H,26,30)/t18-,20-/m0/s1.
What are the key properties of (2S,3S)-N,3-dihydroxy-3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-methyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]propanamide?
(2S,3S)-N,3-dihydroxy-3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-methyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]propanamide has a molecular weight of 467.40 g/mol, XLogP of 2.76, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N,3-dihydroxy-3-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-methyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]propanamide is sourced from PubChem (CID 87355140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).