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

C20H20F3N3O5S — CID 118469079

IUPAC(2R)-N-hydroxy-2-methyl-2-methylsulfonyl-3-[(5R)-3-[4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanamide
SMILESC[C@@](C[C@H]1CC(c2ccc(-c3ccnc(C(F)(F)F)c3)cc2)=NO1)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C20H20F3N3O5S/c1-19(18(27)25-28,32(2,29)30)11-15-10-16(26-31-15)13-5-3-12(4-6-13)14-7-8-24-17(9-14)20(21,22)23/h3-9,15,28H,10-11H2,1-2H3,(H,25,27)/t15-,19-/m1/s1
InChIKeyRWZGQFBROHLIOY-DNVCBOLYSA-N
MW471.46 g/mol
LogP2.96
Rot. Bonds6

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

(2R)-N-hydroxy-2-methyl-2-methylsulfonyl-3-[(5R)-3-[4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanamide (PubChem CID 118469079) has the molecular formula C20H20F3N3O5S and a molecular weight of 471.46 g/mol. Its IUPAC name is (2R)-N-hydroxy-2-methyl-2-methylsulfonyl-3-[(5R)-3-[4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-hydroxy-2-methyl-2-methylsulfonyl-3-[(5R)-3-[4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanamide
PubChem CID118469079
Molecular FormulaC20H20F3N3O5S
Molecular Weight471.46 g/mol
Exact Mass471.11
IUPAC Name(2R)-N-hydroxy-2-methyl-2-methylsulfonyl-3-[(5R)-3-[4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanamide
SMILESC[C@@](C[C@H]1CC(c2ccc(-c3ccnc(C(F)(F)F)c3)cc2)=NO1)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C20H20F3N3O5S/c1-19(18(27)25-28,32(2,29)30)11-15-10-16(26-31-15)13-5-3-12(4-6-13)14-7-8-24-17(9-14)20(21,22)23/h3-9,15,28H,10-11H2,1-2H3,(H,25,27)/t15-,19-/m1/s1
InChIKeyRWZGQFBROHLIOY-DNVCBOLYSA-N
XLogP2.96
TPSA117.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.46
LogP ≤ 52.96
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'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-hydroxy-2-methyl-2-methylsulfonyl-3-[(5R)-3-[4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanamide?
The IUPAC name of (2R)-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 118469079) is (2R)-N-hydroxy-2-methyl-2-methylsulfonyl-3-[(5R)-3-[4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanamide.
What is the SMILES notation for (2R)-N-hydroxy-2-methyl-2-methylsulfonyl-3-[(5R)-3-[4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanamide?
The canonical SMILES for (2R)-N-hydroxy-2-methyl-2-methylsulfonyl-3-[(5R)-3-[4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanamide is C[C@@](C[C@H]1CC(c2ccc(-c3ccnc(C(F)(F)F)c3)cc2)=NO1)(C(=O)NO)S(C)(=O)=O.
What is the InChIKey of (2R)-N-hydroxy-2-methyl-2-methylsulfonyl-3-[(5R)-3-[4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanamide?
The InChIKey is RWZGQFBROHLIOY-DNVCBOLYSA-N. The full InChI is InChI=1S/C20H20F3N3O5S/c1-19(18(27)25-28,32(2,29)30)11-15-10-16(26-31-15)13-5-3-12(4-6-13)14-7-8-24-17(9-14)20(21,22)23/h3-9,15,28H,10-11H2,1-2H3,(H,25,27)/t15-,19-/m1/s1.
What are the key properties of (2R)-N-hydroxy-2-methyl-2-methylsulfonyl-3-[(5R)-3-[4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanamide?
(2R)-N-hydroxy-2-methyl-2-methylsulfonyl-3-[(5R)-3-[4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanamide has a molecular weight of 471.46 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-hydroxy-2-methyl-2-methylsulfonyl-3-[(5R)-3-[4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanamide is sourced from PubChem (CID 118469079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).