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

C23H18F3NO2S — CID 138551067

IUPAC2-[2-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)phenyl]-4-phenyl-4,5-dihydro-1,3-oxazole
SMILESCc1ccc([S@@](=O)c2ccc(C(F)(F)F)cc2C2=NC(c3ccccc3)CO2)cc1
InChIInChI=1S/C23H18F3NO2S/c1-15-7-10-18(11-8-15)30(28)21-12-9-17(23(24,25)26)13-19(21)22-27-20(14-29-22)16-5-3-2-4-6-16/h2-13,20H,14H2,1H3/t20?,30-/m1/s1
InChIKeyKWPKBVKZVXEVFJ-DPEBFZNWSA-N
MW429.46 g/mol
LogP5.70
Rot. Bonds4

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

2-[2-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)phenyl]-4-phenyl-4,5-dihydro-1,3-oxazole (PubChem CID 138551067) has the molecular formula C23H18F3NO2S and a molecular weight of 429.46 g/mol. Its IUPAC name is 2-[2-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)phenyl]-4-phenyl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name2-[2-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)phenyl]-4-phenyl-4,5-dihydro-1,3-oxazole
PubChem CID138551067
Molecular FormulaC23H18F3NO2S
Molecular Weight429.46 g/mol
Exact Mass429.10
IUPAC Name2-[2-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)phenyl]-4-phenyl-4,5-dihydro-1,3-oxazole
SMILESCc1ccc([S@@](=O)c2ccc(C(F)(F)F)cc2C2=NC(c3ccccc3)CO2)cc1
InChIInChI=1S/C23H18F3NO2S/c1-15-7-10-18(11-8-15)30(28)21-12-9-17(23(24,25)26)13-19(21)22-27-20(14-29-22)16-5-3-2-4-6-16/h2-13,20H,14H2,1H3/t20?,30-/m1/s1
InChIKeyKWPKBVKZVXEVFJ-DPEBFZNWSA-N
XLogP5.70
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.46
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(4-methylphenyl)sulfinylphenyl]-4-phenyl-4,5-dihydro-1,3-oxazole
CID 154727025
4,4-dimethyl-2-[2-(4-methylphenyl)sulfinyl-5-(trifluoromethyl)phenyl]-5H-1,3-oxazole
CID 146169073
(4S)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1,3-oxazole
CID 138550864
(4S)-4-tert-butyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4,5-dihydro-1,3-oxazole
CID 138551003
(4R)-4-tert-butyl-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-4,5-dihydro-1,3-oxazole
CID 138551066
(4S)-2-[2-(4-tert-butylphenyl)phenyl]-4-phenyl-4,5-dihydro-1,3-oxazole
CID 138551056
(4S)-2-[2-(4-methylphenyl)sulfinylpropan-2-yl]-4-phenyl-4,5-dihydro-1,3-oxazole
CID 101265562
(4S)-4-(3,4,5-trimethoxyphenyl)-2-[2-[(S)-[4-(2,4,6-trimethylphenyl)phenyl]sulfinyl]phenyl]-4,5-dihydro-1,3-oxazole
CID 138550999
4-(4-methylphenyl)-2-[3-[4-(4-methylphenyl)-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-4,5-dihydro-1,3-oxazole
CID 67533219
dichlorocopper;(4R)-4-phenyl-2-[2-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]propan-2-yl]-4,5-dihydro-1,3-oxazole
CID 11294328
[2-(4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl)-4-(trifluoromethyl)phenyl]-(4-methylphenyl)-[4-(trifluoromethyl)phenyl]phosphane
CID 165095216
(4R)-4-phenyl-2-[5-[(4R)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]acridin-4-yl]-4,5-dihydro-1,3-oxazole
CID 170898983

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)phenyl]-4-phenyl-4,5-dihydro-1,3-oxazole?
The IUPAC name of 2-[2-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)phenyl]-4-phenyl-4,5-dihydro-1,3-oxazole (CID 138551067) is 2-[2-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)phenyl]-4-phenyl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 2-[2-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)phenyl]-4-phenyl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 2-[2-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)phenyl]-4-phenyl-4,5-dihydro-1,3-oxazole is Cc1ccc([S@@](=O)c2ccc(C(F)(F)F)cc2C2=NC(c3ccccc3)CO2)cc1.
What is the InChIKey of 2-[2-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)phenyl]-4-phenyl-4,5-dihydro-1,3-oxazole?
The InChIKey is KWPKBVKZVXEVFJ-DPEBFZNWSA-N. The full InChI is InChI=1S/C23H18F3NO2S/c1-15-7-10-18(11-8-15)30(28)21-12-9-17(23(24,25)26)13-19(21)22-27-20(14-29-22)16-5-3-2-4-6-16/h2-13,20H,14H2,1H3/t20?,30-/m1/s1.
What are the key properties of 2-[2-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)phenyl]-4-phenyl-4,5-dihydro-1,3-oxazole?
2-[2-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)phenyl]-4-phenyl-4,5-dihydro-1,3-oxazole has a molecular weight of 429.46 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)phenyl]-4-phenyl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 138551067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).