3-[3-[4-(3,5-difluoro-4-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanamide

C19H19F2N3O4S — CID 123670571

IUPAC3-[3-[4-(3,5-difluoro-4-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanamide
SMILESCC(CC1CC(c2ccc(-c3c(F)cncc3F)cc2)=NO1)(C(N)=O)S(C)(=O)=O
InChIInChI=1S/C19H19F2N3O4S/c1-19(18(22)25,29(2,26)27)8-13-7-16(24-28-13)11-3-5-12(6-4-11)17-14(20)9-23-10-15(17)21/h3-6,9-10,13H,7-8H2,1-2H3,(H2,22,25)
InChIKeyGBGRDNIGLMPUMI-UHFFFAOYSA-N
MW423.44 g/mol
LogP2.20
Rot. Bonds6

About 3-[3-[4-(3,5-difluoro-4-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanamide

3-[3-[4-(3,5-difluoro-4-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanamide (PubChem CID 123670571) has the molecular formula C19H19F2N3O4S and a molecular weight of 423.44 g/mol. Its IUPAC name is 3-[3-[4-(3,5-difluoro-4-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanamide.

Molecular Properties

Compound Name3-[3-[4-(3,5-difluoro-4-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanamide
PubChem CID123670571
Molecular FormulaC19H19F2N3O4S
Molecular Weight423.44 g/mol
Exact Mass423.11
IUPAC Name3-[3-[4-(3,5-difluoro-4-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanamide
SMILESCC(CC1CC(c2ccc(-c3c(F)cncc3F)cc2)=NO1)(C(N)=O)S(C)(=O)=O
InChIInChI=1S/C19H19F2N3O4S/c1-19(18(22)25,29(2,26)27)8-13-7-16(24-28-13)11-3-5-12(6-4-11)17-14(20)9-23-10-15(17)21/h3-6,9-10,13H,7-8H2,1-2H3,(H2,22,25)
InChIKeyGBGRDNIGLMPUMI-UHFFFAOYSA-N
XLogP2.20
TPSA111.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-[2-fluoro-4-(3-fluoro-4-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanamide
CID 123841127
3-[3-[4-(3-fluoro-4-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide
CID 118469179
ethyl 2-methyl-2-methylsulfonyl-3-[3-(4-phenylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate
CID 118478475
(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
N-hydroxy-2-methyl-2-methylsulfonyl-3-[3-(4-phenylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanamide
CID 118469100
3-[3-(4-cyclopropylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide
CID 118469275
ethyl (2R)-2-methyl-2-methylsulfonyl-3-[(5R)-3-[4-[(E)-prop-1-enyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoate
CID 118478468
3-[3-[4-(4-fluorobut-1-ynyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoic acid
CID 118469113
(2R)-3-[(5R)-3-[4-(4-fluorobut-1-ynyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoic acid
CID 118469146
(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
(2R)-N-hydroxy-3-[(5R)-3-[4-(2-hydroxy-1-methyl-2H-pyridin-5-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanamide
CID 129082280
(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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(3,5-difluoro-4-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanamide?
The IUPAC name of 3-[3-[4-(3,5-difluoro-4-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanamide (CID 123670571) is 3-[3-[4-(3,5-difluoro-4-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanamide.
What is the SMILES notation for 3-[3-[4-(3,5-difluoro-4-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanamide?
The canonical SMILES for 3-[3-[4-(3,5-difluoro-4-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanamide is CC(CC1CC(c2ccc(-c3c(F)cncc3F)cc2)=NO1)(C(N)=O)S(C)(=O)=O.
What is the InChIKey of 3-[3-[4-(3,5-difluoro-4-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanamide?
The InChIKey is GBGRDNIGLMPUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N3O4S/c1-19(18(22)25,29(2,26)27)8-13-7-16(24-28-13)11-3-5-12(6-4-11)17-14(20)9-23-10-15(17)21/h3-6,9-10,13H,7-8H2,1-2H3,(H2,22,25).
What are the key properties of 3-[3-[4-(3,5-difluoro-4-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanamide?
3-[3-[4-(3,5-difluoro-4-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanamide has a molecular weight of 423.44 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(3,5-difluoro-4-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanamide is sourced from PubChem (CID 123670571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).