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

C19H19F2N3O4S — CID 123841127

IUPAC3-[3-[2-fluoro-4-(3-fluoro-4-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanamide
SMILESCC(CC1CC(c2ccc(-c3ccncc3F)cc2F)=NO1)(C(N)=O)S(C)(=O)=O
InChIInChI=1S/C19H19F2N3O4S/c1-19(18(22)25,29(2,26)27)9-12-8-17(24-28-12)14-4-3-11(7-15(14)20)13-5-6-23-10-16(13)21/h3-7,10,12H,8-9H2,1-2H3,(H2,22,25)
InChIKeyGOKYAYRKTXFADJ-UHFFFAOYSA-N
MW423.44 g/mol
LogP2.20
Rot. Bonds6

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

3-[3-[2-fluoro-4-(3-fluoro-4-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanamide (PubChem CID 123841127) has the molecular formula C19H19F2N3O4S and a molecular weight of 423.44 g/mol. Its IUPAC name is 3-[3-[2-fluoro-4-(3-fluoro-4-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanamide.

Molecular Properties

Compound Name3-[3-[2-fluoro-4-(3-fluoro-4-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanamide
PubChem CID123841127
Molecular FormulaC19H19F2N3O4S
Molecular Weight423.44 g/mol
Exact Mass423.11
IUPAC Name3-[3-[2-fluoro-4-(3-fluoro-4-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanamide
SMILESCC(CC1CC(c2ccc(-c3ccncc3F)cc2F)=NO1)(C(N)=O)S(C)(=O)=O
InChIInChI=1S/C19H19F2N3O4S/c1-19(18(22)25,29(2,26)27)9-12-8-17(24-28-12)14-4-3-11(7-15(14)20)13-5-6-23-10-16(13)21/h3-7,10,12H,8-9H2,1-2H3,(H2,22,25)
InChIKeyGOKYAYRKTXFADJ-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-[4-(3,5-difluoro-4-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanamide
CID 123670571
3-[3-[4-(3-fluoro-4-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide
CID 118469179
(2R)-3-[(5R)-3-(2-fluoro-4-prop-1-ynylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanoic acid
CID 118469107
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-fluoro-4-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide;(2R)-3-[(5R)-3-[3-fluoro-4-(4-methoxy-2-methylphenyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide;(2R)-3-[(5R)-3-[3-fluoro-4-(2-propan-2-yl-4-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylpropanamide;(2R)-N-hydroxy-2-methyl-2-methylsulfonyl-3-[(5R)-3-[4-[3-(trifluoromethyl)-4-pyridinyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanamide
CID 159746518
ethyl 3-[3-[4-(3-fluoro-4-pyridinyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methyl-2-methylsulfonylpropanoate
CID 118050600
(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
(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
ethyl 2-methyl-2-methylsulfonyl-3-[3-(4-phenylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate
CID 118478475
N-hydroxy-2-methyl-2-methylsulfonyl-3-[3-(4-phenylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanamide
CID 118469100
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
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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-fluoro-4-(3-fluoro-4-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanamide?
The IUPAC name of 3-[3-[2-fluoro-4-(3-fluoro-4-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanamide (CID 123841127) is 3-[3-[2-fluoro-4-(3-fluoro-4-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanamide.
What is the SMILES notation for 3-[3-[2-fluoro-4-(3-fluoro-4-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanamide?
The canonical SMILES for 3-[3-[2-fluoro-4-(3-fluoro-4-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanamide is CC(CC1CC(c2ccc(-c3ccncc3F)cc2F)=NO1)(C(N)=O)S(C)(=O)=O.
What is the InChIKey of 3-[3-[2-fluoro-4-(3-fluoro-4-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanamide?
The InChIKey is GOKYAYRKTXFADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N3O4S/c1-19(18(22)25,29(2,26)27)9-12-8-17(24-28-12)14-4-3-11(7-15(14)20)13-5-6-23-10-16(13)21/h3-7,10,12H,8-9H2,1-2H3,(H2,22,25).
What are the key properties of 3-[3-[2-fluoro-4-(3-fluoro-4-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanamide?
3-[3-[2-fluoro-4-(3-fluoro-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-[2-fluoro-4-(3-fluoro-4-pyridinyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]-2-methyl-2-methylsulfonylpropanamide is sourced from PubChem (CID 123841127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).