(4S,5R)-4-(fluoromethyl)-5-[4-(fluoromethylsulfonyl)phenyl]-2-phenyl-4,5-dihydro-1,3-oxazole

C17H15F2NO3S — CID 59699476

IUPAC(4S,5R)-4-(fluoromethyl)-5-[4-(fluoromethylsulfonyl)phenyl]-2-phenyl-4,5-dihydro-1,3-oxazole
SMILESO=S(=O)(CF)c1ccc([C@H]2OC(c3ccccc3)=N[C@@H]2CF)cc1
InChIInChI=1S/C17H15F2NO3S/c18-10-15-16(23-17(20-15)13-4-2-1-3-5-13)12-6-8-14(9-7-12)24(21,22)11-19/h1-9,15-16H,10-11H2/t15-,16-/m1/s1
InChIKeyHDQMHTANJHDGNX-HZPDHXFCSA-N
MW351.37 g/mol
LogP3.24
Rot. Bonds5

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

(4S,5R)-4-(fluoromethyl)-5-[4-(fluoromethylsulfonyl)phenyl]-2-phenyl-4,5-dihydro-1,3-oxazole (PubChem CID 59699476) has the molecular formula C17H15F2NO3S and a molecular weight of 351.37 g/mol. Its IUPAC name is (4S,5R)-4-(fluoromethyl)-5-[4-(fluoromethylsulfonyl)phenyl]-2-phenyl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S,5R)-4-(fluoromethyl)-5-[4-(fluoromethylsulfonyl)phenyl]-2-phenyl-4,5-dihydro-1,3-oxazole
PubChem CID59699476
Molecular FormulaC17H15F2NO3S
Molecular Weight351.37 g/mol
Exact Mass351.07
IUPAC Name(4S,5R)-4-(fluoromethyl)-5-[4-(fluoromethylsulfonyl)phenyl]-2-phenyl-4,5-dihydro-1,3-oxazole
SMILESO=S(=O)(CF)c1ccc([C@H]2OC(c3ccccc3)=N[C@@H]2CF)cc1
InChIInChI=1S/C17H15F2NO3S/c18-10-15-16(23-17(20-15)13-4-2-1-3-5-13)12-6-8-14(9-7-12)24(21,22)11-19/h1-9,15-16H,10-11H2/t15-,16-/m1/s1
InChIKeyHDQMHTANJHDGNX-HZPDHXFCSA-N
XLogP3.24
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 53.24
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-(fluoromethylsulfonyl)phenyl]-2-phenyl-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S,5R)-4-(fluoromethyl)-5-[4-(fluoromethylsulfonyl)phenyl]-2-phenyl-4,5-dihydro-1,3-oxazole (CID 59699476) is (4S,5R)-4-(fluoromethyl)-5-[4-(fluoromethylsulfonyl)phenyl]-2-phenyl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S,5R)-4-(fluoromethyl)-5-[4-(fluoromethylsulfonyl)phenyl]-2-phenyl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S,5R)-4-(fluoromethyl)-5-[4-(fluoromethylsulfonyl)phenyl]-2-phenyl-4,5-dihydro-1,3-oxazole is O=S(=O)(CF)c1ccc([C@H]2OC(c3ccccc3)=N[C@@H]2CF)cc1.
What is the InChIKey of (4S,5R)-4-(fluoromethyl)-5-[4-(fluoromethylsulfonyl)phenyl]-2-phenyl-4,5-dihydro-1,3-oxazole?
The InChIKey is HDQMHTANJHDGNX-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H15F2NO3S/c18-10-15-16(23-17(20-15)13-4-2-1-3-5-13)12-6-8-14(9-7-12)24(21,22)11-19/h1-9,15-16H,10-11H2/t15-,16-/m1/s1.
What are the key properties of (4S,5R)-4-(fluoromethyl)-5-[4-(fluoromethylsulfonyl)phenyl]-2-phenyl-4,5-dihydro-1,3-oxazole?
(4S,5R)-4-(fluoromethyl)-5-[4-(fluoromethylsulfonyl)phenyl]-2-phenyl-4,5-dihydro-1,3-oxazole has a molecular weight of 351.37 g/mol, XLogP of 3.24, 5 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-(fluoromethylsulfonyl)phenyl]-2-phenyl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 59699476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).