(2R)-3-[(5R)-3-[2-fluoro-4-(3-fluoro-4-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide

C19H19F2N3O5S — CID 118469127

IUPAC(2R)-3-[(5R)-3-[2-fluoro-4-(3-fluoro-4-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide
SMILESC[C@@](C[C@H]1CC(c2ccc(-c3ccncc3F)cc2F)=NO1)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C19H19F2N3O5S/c1-19(18(25)23-26,30(2,27)28)9-12-8-17(24-29-12)14-4-3-11(7-15(14)20)13-5-6-22-10-16(13)21/h3-7,10,12,26H,8-9H2,1-2H3,(H,23,25)/t12-,19-/m1/s1
InChIKeyJLCIESIGQCMKGA-CWTRNNRKSA-N
MW439.44 g/mol
LogP2.22
Rot. Bonds6

About (2R)-3-[(5R)-3-[2-fluoro-4-(3-fluoro-4-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide

(2R)-3-[(5R)-3-[2-fluoro-4-(3-fluoro-4-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide (PubChem CID 118469127) has the molecular formula C19H19F2N3O5S and a molecular weight of 439.44 g/mol. Its IUPAC name is (2R)-3-[(5R)-3-[2-fluoro-4-(3-fluoro-4-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide.

Molecular Properties

Compound Name(2R)-3-[(5R)-3-[2-fluoro-4-(3-fluoro-4-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide
PubChem CID118469127
Molecular FormulaC19H19F2N3O5S
Molecular Weight439.44 g/mol
Exact Mass439.10
IUPAC Name(2R)-3-[(5R)-3-[2-fluoro-4-(3-fluoro-4-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide
SMILESC[C@@](C[C@H]1CC(c2ccc(-c3ccncc3F)cc2F)=NO1)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C19H19F2N3O5S/c1-19(18(25)23-26,30(2,27)28)9-12-8-17(24-29-12)14-4-3-11(7-15(14)20)13-5-6-22-10-16(13)21/h3-7,10,12,26H,8-9H2,1-2H3,(H,23,25)/t12-,19-/m1/s1
InChIKeyJLCIESIGQCMKGA-CWTRNNRKSA-N
XLogP2.22
TPSA117.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.44
LogP ≤ 52.22
H-Bond Donors ≤ 52
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'}

Analyze (2R)-3-[(5R)-3-[2-fluoro-4-(3-fluoro-4-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(5R)-3-[2-fluoro-4-(3-fluoro-4-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide?
The IUPAC name of (2R)-3-[(5R)-3-[2-fluoro-4-(3-fluoro-4-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide (CID 118469127) is (2R)-3-[(5R)-3-[2-fluoro-4-(3-fluoro-4-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide.
What is the SMILES notation for (2R)-3-[(5R)-3-[2-fluoro-4-(3-fluoro-4-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide?
The canonical SMILES for (2R)-3-[(5R)-3-[2-fluoro-4-(3-fluoro-4-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide is C[C@@](C[C@H]1CC(c2ccc(-c3ccncc3F)cc2F)=NO1)(C(=O)NO)S(C)(=O)=O.
What is the InChIKey of (2R)-3-[(5R)-3-[2-fluoro-4-(3-fluoro-4-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide?
The InChIKey is JLCIESIGQCMKGA-CWTRNNRKSA-N. The full InChI is InChI=1S/C19H19F2N3O5S/c1-19(18(25)23-26,30(2,27)28)9-12-8-17(24-29-12)14-4-3-11(7-15(14)20)13-5-6-22-10-16(13)21/h3-7,10,12,26H,8-9H2,1-2H3,(H,23,25)/t12-,19-/m1/s1.
What are the key properties of (2R)-3-[(5R)-3-[2-fluoro-4-(3-fluoro-4-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide?
(2R)-3-[(5R)-3-[2-fluoro-4-(3-fluoro-4-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide has a molecular weight of 439.44 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(5R)-3-[2-fluoro-4-(3-fluoro-4-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide is sourced from PubChem (CID 118469127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).