(2R)-4-[(5S)-3-[4-[4-(cyanomethyl)phenyl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide

C23H24FN3O5S — CID 129274703

IUPAC(2R)-4-[(5S)-3-[4-[4-(cyanomethyl)phenyl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
SMILESC[C@@](CC[C@H]1CC(c2ccc(-c3ccc(CC#N)cc3)c(F)c2)=NO1)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C23H24FN3O5S/c1-23(22(28)26-29,33(2,30)31)11-9-18-14-21(27-32-18)17-7-8-19(20(24)13-17)16-5-3-15(4-6-16)10-12-25/h3-8,13,18,29H,9-11,14H2,1-2H3,(H,26,28)/t18-,23+/m0/s1
InChIKeyVTGQOGQQPXGFDP-FDDCHVKYSA-N
MW473.53 g/mol
LogP3.14
Rot. Bonds8

About (2R)-4-[(5S)-3-[4-[4-(cyanomethyl)phenyl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide

(2R)-4-[(5S)-3-[4-[4-(cyanomethyl)phenyl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (PubChem CID 129274703) has the molecular formula C23H24FN3O5S and a molecular weight of 473.53 g/mol. Its IUPAC name is (2R)-4-[(5S)-3-[4-[4-(cyanomethyl)phenyl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide.

Molecular Properties

Compound Name(2R)-4-[(5S)-3-[4-[4-(cyanomethyl)phenyl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
PubChem CID129274703
Molecular FormulaC23H24FN3O5S
Molecular Weight473.53 g/mol
Exact Mass473.14
IUPAC Name(2R)-4-[(5S)-3-[4-[4-(cyanomethyl)phenyl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
SMILESC[C@@](CC[C@H]1CC(c2ccc(-c3ccc(CC#N)cc3)c(F)c2)=NO1)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C23H24FN3O5S/c1-23(22(28)26-29,33(2,30)31)11-9-18-14-21(27-32-18)17-7-8-19(20(24)13-17)16-5-3-15(4-6-16)10-12-25/h3-8,13,18,29H,9-11,14H2,1-2H3,(H,26,28)/t18-,23+/m0/s1
InChIKeyVTGQOGQQPXGFDP-FDDCHVKYSA-N
XLogP3.14
TPSA128.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 53.14
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)-4-[(5S)-3-[4-[4-(cyanomethyl)phenyl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide with MolForge

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Related Compounds

3-[3-[4-[4-(cyanomethyl)phenyl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide
CID 123295195
(2R)-3-[(5R)-3-[3,5-difluoro-4-[4-[(2R)-2-hydroxypropyl]phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide
CID 118469246
2-[4-[2-fluoro-4-[5-(2-methylsulfinylpropyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]phenyl]acetonitrile
CID 144951918
N-hydroxy-3-[(5R)-3-[4-[3-(hydroxymethyl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanamide
CID 126545620
3-[3-(4-cyclopropylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide
CID 118469275
(2R)-N-hydroxy-3-[(5R)-3-[4-[4-[(2R)-3-hydroxy-2-methoxypropyl]phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanamide
CID 118469238
(2R)-N-hydroxy-3-[(5R)-3-[4-[4-[(1R)-1-hydroxyethyl]phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanamide
CID 118478506
3-[(5R)-3-[4-(2-cyclopropylethynyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide
CID 134591139
N-hydroxy-2-methyl-2-methylsulfonyl-3-[(5R)-3-[4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanamide
CID 140770189
3-[3-[2-fluoro-4-(3-fluoro-4-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanamide
CID 123841127
N-[[3-[4-[4-[5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-fluorophenyl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 59749473
(2R)-N-hydroxy-2-methyl-2-methylsulfonyl-3-[(5R)-3-[4-(1,2-thiazol-4-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanamide
CID 118468990

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(5S)-3-[4-[4-(cyanomethyl)phenyl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The IUPAC name of (2R)-4-[(5S)-3-[4-[4-(cyanomethyl)phenyl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (CID 129274703) is (2R)-4-[(5S)-3-[4-[4-(cyanomethyl)phenyl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide.
What is the SMILES notation for (2R)-4-[(5S)-3-[4-[4-(cyanomethyl)phenyl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The canonical SMILES for (2R)-4-[(5S)-3-[4-[4-(cyanomethyl)phenyl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide is C[C@@](CC[C@H]1CC(c2ccc(-c3ccc(CC#N)cc3)c(F)c2)=NO1)(C(=O)NO)S(C)(=O)=O.
What is the InChIKey of (2R)-4-[(5S)-3-[4-[4-(cyanomethyl)phenyl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The InChIKey is VTGQOGQQPXGFDP-FDDCHVKYSA-N. The full InChI is InChI=1S/C23H24FN3O5S/c1-23(22(28)26-29,33(2,30)31)11-9-18-14-21(27-32-18)17-7-8-19(20(24)13-17)16-5-3-15(4-6-16)10-12-25/h3-8,13,18,29H,9-11,14H2,1-2H3,(H,26,28)/t18-,23+/m0/s1.
What are the key properties of (2R)-4-[(5S)-3-[4-[4-(cyanomethyl)phenyl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
(2R)-4-[(5S)-3-[4-[4-(cyanomethyl)phenyl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide has a molecular weight of 473.53 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[(5S)-3-[4-[4-(cyanomethyl)phenyl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide is sourced from PubChem (CID 129274703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).