(2R)-3-[(5R)-3-[3-fluoro-4-[6-(hydroxymethyl)-3-pyridinyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide

C20H22FN3O6S — CID 118469034

IUPAC(2R)-3-[(5R)-3-[3-fluoro-4-[6-(hydroxymethyl)-3-pyridinyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide
SMILESC[C@@](C[C@H]1CC(c2ccc(-c3ccc(CO)nc3)c(F)c2)=NO1)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C20H22FN3O6S/c1-20(19(26)23-27,31(2,28)29)9-15-8-18(24-30-15)12-4-6-16(17(21)7-12)13-3-5-14(11-25)22-10-13/h3-7,10,15,25,27H,8-9,11H2,1-2H3,(H,23,26)/t15-,20-/m1/s1
InChIKeyXCVYZYVCPNKYGR-FOIQADDNSA-N
MW451.48 g/mol
LogP1.57
Rot. Bonds7

About (2R)-3-[(5R)-3-[3-fluoro-4-[6-(hydroxymethyl)-3-pyridinyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide

(2R)-3-[(5R)-3-[3-fluoro-4-[6-(hydroxymethyl)-3-pyridinyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide (PubChem CID 118469034) has the molecular formula C20H22FN3O6S and a molecular weight of 451.48 g/mol. Its IUPAC name is (2R)-3-[(5R)-3-[3-fluoro-4-[6-(hydroxymethyl)-3-pyridinyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide.

Molecular Properties

Compound Name(2R)-3-[(5R)-3-[3-fluoro-4-[6-(hydroxymethyl)-3-pyridinyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide
PubChem CID118469034
Molecular FormulaC20H22FN3O6S
Molecular Weight451.48 g/mol
Exact Mass451.12
IUPAC Name(2R)-3-[(5R)-3-[3-fluoro-4-[6-(hydroxymethyl)-3-pyridinyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide
SMILESC[C@@](C[C@H]1CC(c2ccc(-c3ccc(CO)nc3)c(F)c2)=NO1)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C20H22FN3O6S/c1-20(19(26)23-27,31(2,28)29)9-15-8-18(24-30-15)12-4-6-16(17(21)7-12)13-3-5-14(11-25)22-10-13/h3-7,10,15,25,27H,8-9,11H2,1-2H3,(H,23,26)/t15-,20-/m1/s1
InChIKeyXCVYZYVCPNKYGR-FOIQADDNSA-N
XLogP1.57
TPSA138.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 51.57
H-Bond Donors ≤ 53
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 (2R)-3-[(5R)-3-[3-fluoro-4-[6-(hydroxymethyl)-3-pyridinyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide?
The IUPAC name of (2R)-3-[(5R)-3-[3-fluoro-4-[6-(hydroxymethyl)-3-pyridinyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide (CID 118469034) is (2R)-3-[(5R)-3-[3-fluoro-4-[6-(hydroxymethyl)-3-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-[3-fluoro-4-[6-(hydroxymethyl)-3-pyridinyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide?
The canonical SMILES for (2R)-3-[(5R)-3-[3-fluoro-4-[6-(hydroxymethyl)-3-pyridinyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide is C[C@@](C[C@H]1CC(c2ccc(-c3ccc(CO)nc3)c(F)c2)=NO1)(C(=O)NO)S(C)(=O)=O.
What is the InChIKey of (2R)-3-[(5R)-3-[3-fluoro-4-[6-(hydroxymethyl)-3-pyridinyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide?
The InChIKey is XCVYZYVCPNKYGR-FOIQADDNSA-N. The full InChI is InChI=1S/C20H22FN3O6S/c1-20(19(26)23-27,31(2,28)29)9-15-8-18(24-30-15)12-4-6-16(17(21)7-12)13-3-5-14(11-25)22-10-13/h3-7,10,15,25,27H,8-9,11H2,1-2H3,(H,23,26)/t15-,20-/m1/s1.
What are the key properties of (2R)-3-[(5R)-3-[3-fluoro-4-[6-(hydroxymethyl)-3-pyridinyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide?
(2R)-3-[(5R)-3-[3-fluoro-4-[6-(hydroxymethyl)-3-pyridinyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide has a molecular weight of 451.48 g/mol, XLogP of 1.57, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(5R)-3-[3-fluoro-4-[6-(hydroxymethyl)-3-pyridinyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide is sourced from PubChem (CID 118469034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).