(4S,5R)-4-(fluoromethyl)-5-(4-methylsulfonylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazole

C17H16FNO3S — CID 11088910

IUPAC(4S,5R)-4-(fluoromethyl)-5-(4-methylsulfonylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazole
SMILESCS(=O)(=O)c1ccc([C@H]2OC(c3ccccc3)=N[C@@H]2CF)cc1
InChIInChI=1S/C17H16FNO3S/c1-23(20,21)14-9-7-12(8-10-14)16-15(11-18)19-17(22-16)13-5-3-2-4-6-13/h2-10,15-16H,11H2,1H3/t15-,16-/m1/s1
InChIKeyAMZCJDBNQOWJJF-HZPDHXFCSA-N
MW333.38 g/mol
LogP2.95
Rot. Bonds4

About (4S,5R)-4-(fluoromethyl)-5-(4-methylsulfonylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazole

(4S,5R)-4-(fluoromethyl)-5-(4-methylsulfonylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazole (PubChem CID 11088910) has the molecular formula C17H16FNO3S and a molecular weight of 333.38 g/mol. Its IUPAC name is (4S,5R)-4-(fluoromethyl)-5-(4-methylsulfonylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S,5R)-4-(fluoromethyl)-5-(4-methylsulfonylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazole
PubChem CID11088910
Molecular FormulaC17H16FNO3S
Molecular Weight333.38 g/mol
Exact Mass333.08
IUPAC Name(4S,5R)-4-(fluoromethyl)-5-(4-methylsulfonylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazole
SMILESCS(=O)(=O)c1ccc([C@H]2OC(c3ccccc3)=N[C@@H]2CF)cc1
InChIInChI=1S/C17H16FNO3S/c1-23(20,21)14-9-7-12(8-10-14)16-15(11-18)19-17(22-16)13-5-3-2-4-6-13/h2-10,15-16H,11H2,1H3/t15-,16-/m1/s1
InChIKeyAMZCJDBNQOWJJF-HZPDHXFCSA-N
XLogP2.95
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-(fluoromethyl)-5-(4-methylsulfonylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S,5R)-4-(fluoromethyl)-5-(4-methylsulfonylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazole (CID 11088910) is (4S,5R)-4-(fluoromethyl)-5-(4-methylsulfonylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S,5R)-4-(fluoromethyl)-5-(4-methylsulfonylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S,5R)-4-(fluoromethyl)-5-(4-methylsulfonylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazole is CS(=O)(=O)c1ccc([C@H]2OC(c3ccccc3)=N[C@@H]2CF)cc1.
What is the InChIKey of (4S,5R)-4-(fluoromethyl)-5-(4-methylsulfonylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazole?
The InChIKey is AMZCJDBNQOWJJF-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H16FNO3S/c1-23(20,21)14-9-7-12(8-10-14)16-15(11-18)19-17(22-16)13-5-3-2-4-6-13/h2-10,15-16H,11H2,1H3/t15-,16-/m1/s1.
What are the key properties of (4S,5R)-4-(fluoromethyl)-5-(4-methylsulfonylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazole?
(4S,5R)-4-(fluoromethyl)-5-(4-methylsulfonylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazole has a molecular weight of 333.38 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-(fluoromethyl)-5-(4-methylsulfonylphenyl)-2-phenyl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 11088910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).