(4R)-4-phenyl-2-[2-[4-(trifluoromethyl)phenyl]sulfinylphenyl]-4,5-dihydro-1,3-oxazole

C22H16F3NO2S — CID 138550893

IUPAC(4R)-4-phenyl-2-[2-[4-(trifluoromethyl)phenyl]sulfinylphenyl]-4,5-dihydro-1,3-oxazole
SMILESO=S(c1ccc(C(F)(F)F)cc1)c1ccccc1C1=N[C@H](c2ccccc2)CO1
InChIInChI=1S/C22H16F3NO2S/c23-22(24,25)16-10-12-17(13-11-16)29(27)20-9-5-4-8-18(20)21-26-19(14-28-21)15-6-2-1-3-7-15/h1-13,19H,14H2/t19-,29?/m0/s1
InChIKeyJZECEAGTHMUYKY-KCHZNAQISA-N
MW415.44 g/mol
LogP5.39
Rot. Bonds4

About (4R)-4-phenyl-2-[2-[4-(trifluoromethyl)phenyl]sulfinylphenyl]-4,5-dihydro-1,3-oxazole

(4R)-4-phenyl-2-[2-[4-(trifluoromethyl)phenyl]sulfinylphenyl]-4,5-dihydro-1,3-oxazole (PubChem CID 138550893) has the molecular formula C22H16F3NO2S and a molecular weight of 415.44 g/mol. Its IUPAC name is (4R)-4-phenyl-2-[2-[4-(trifluoromethyl)phenyl]sulfinylphenyl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4R)-4-phenyl-2-[2-[4-(trifluoromethyl)phenyl]sulfinylphenyl]-4,5-dihydro-1,3-oxazole
PubChem CID138550893
Molecular FormulaC22H16F3NO2S
Molecular Weight415.44 g/mol
Exact Mass415.09
IUPAC Name(4R)-4-phenyl-2-[2-[4-(trifluoromethyl)phenyl]sulfinylphenyl]-4,5-dihydro-1,3-oxazole
SMILESO=S(c1ccc(C(F)(F)F)cc1)c1ccccc1C1=N[C@H](c2ccccc2)CO1
InChIInChI=1S/C22H16F3NO2S/c23-22(24,25)16-10-12-17(13-11-16)29(27)20-9-5-4-8-18(20)21-26-19(14-28-21)15-6-2-1-3-7-15/h1-13,19H,14H2/t19-,29?/m0/s1
InChIKeyJZECEAGTHMUYKY-KCHZNAQISA-N
XLogP5.39
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.44
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-phenyl-2-[2-[4-(trifluoromethyl)phenyl]sulfinylphenyl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4R)-4-phenyl-2-[2-[4-(trifluoromethyl)phenyl]sulfinylphenyl]-4,5-dihydro-1,3-oxazole (CID 138550893) is (4R)-4-phenyl-2-[2-[4-(trifluoromethyl)phenyl]sulfinylphenyl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4R)-4-phenyl-2-[2-[4-(trifluoromethyl)phenyl]sulfinylphenyl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4R)-4-phenyl-2-[2-[4-(trifluoromethyl)phenyl]sulfinylphenyl]-4,5-dihydro-1,3-oxazole is O=S(c1ccc(C(F)(F)F)cc1)c1ccccc1C1=N[C@H](c2ccccc2)CO1.
What is the InChIKey of (4R)-4-phenyl-2-[2-[4-(trifluoromethyl)phenyl]sulfinylphenyl]-4,5-dihydro-1,3-oxazole?
The InChIKey is JZECEAGTHMUYKY-KCHZNAQISA-N. The full InChI is InChI=1S/C22H16F3NO2S/c23-22(24,25)16-10-12-17(13-11-16)29(27)20-9-5-4-8-18(20)21-26-19(14-28-21)15-6-2-1-3-7-15/h1-13,19H,14H2/t19-,29?/m0/s1.
What are the key properties of (4R)-4-phenyl-2-[2-[4-(trifluoromethyl)phenyl]sulfinylphenyl]-4,5-dihydro-1,3-oxazole?
(4R)-4-phenyl-2-[2-[4-(trifluoromethyl)phenyl]sulfinylphenyl]-4,5-dihydro-1,3-oxazole has a molecular weight of 415.44 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-phenyl-2-[2-[4-(trifluoromethyl)phenyl]sulfinylphenyl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 138550893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).