(4S,5R)-3-(2,6-dichlorophenyl)-5-methyl-4-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)-4H-1,2-oxazole

C18H14Cl2F3NO2S — CID 59652459

IUPAC(4S,5R)-3-(2,6-dichlorophenyl)-5-methyl-4-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)-4H-1,2-oxazole
SMILESCc1ccc([S@](=O)[C@H]2C(c3c(Cl)cccc3Cl)=NO[C@]2(C)C(F)(F)F)cc1
InChIInChI=1S/C18H14Cl2F3NO2S/c1-10-6-8-11(9-7-10)27(25)16-15(14-12(19)4-3-5-13(14)20)24-26-17(16,2)18(21,22)23/h3-9,16H,1-2H3/t16-,17-,27-/m0/s1
InChIKeyLFYYHNPQCLZZIR-FXUCQVAHSA-N
MW436.28 g/mol
LogP5.53
Rot. Bonds3

About (4S,5R)-3-(2,6-dichlorophenyl)-5-methyl-4-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)-4H-1,2-oxazole

(4S,5R)-3-(2,6-dichlorophenyl)-5-methyl-4-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)-4H-1,2-oxazole (PubChem CID 59652459) has the molecular formula C18H14Cl2F3NO2S and a molecular weight of 436.28 g/mol. Its IUPAC name is (4S,5R)-3-(2,6-dichlorophenyl)-5-methyl-4-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)-4H-1,2-oxazole.

Molecular Properties

Compound Name(4S,5R)-3-(2,6-dichlorophenyl)-5-methyl-4-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)-4H-1,2-oxazole
PubChem CID59652459
Molecular FormulaC18H14Cl2F3NO2S
Molecular Weight436.28 g/mol
Exact Mass435.01
IUPAC Name(4S,5R)-3-(2,6-dichlorophenyl)-5-methyl-4-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)-4H-1,2-oxazole
SMILESCc1ccc([S@](=O)[C@H]2C(c3c(Cl)cccc3Cl)=NO[C@]2(C)C(F)(F)F)cc1
InChIInChI=1S/C18H14Cl2F3NO2S/c1-10-6-8-11(9-7-10)27(25)16-15(14-12(19)4-3-5-13(14)20)24-26-17(16,2)18(21,22)23/h3-9,16H,1-2H3/t16-,17-,27-/m0/s1
InChIKeyLFYYHNPQCLZZIR-FXUCQVAHSA-N
XLogP5.53
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.28
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-(2,6-dichlorophenyl)-5-methyl-4-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)-4H-1,2-oxazole?
The IUPAC name of (4S,5R)-3-(2,6-dichlorophenyl)-5-methyl-4-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)-4H-1,2-oxazole (CID 59652459) is (4S,5R)-3-(2,6-dichlorophenyl)-5-methyl-4-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)-4H-1,2-oxazole.
What is the SMILES notation for (4S,5R)-3-(2,6-dichlorophenyl)-5-methyl-4-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)-4H-1,2-oxazole?
The canonical SMILES for (4S,5R)-3-(2,6-dichlorophenyl)-5-methyl-4-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)-4H-1,2-oxazole is Cc1ccc([S@](=O)[C@H]2C(c3c(Cl)cccc3Cl)=NO[C@]2(C)C(F)(F)F)cc1.
What is the InChIKey of (4S,5R)-3-(2,6-dichlorophenyl)-5-methyl-4-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)-4H-1,2-oxazole?
The InChIKey is LFYYHNPQCLZZIR-FXUCQVAHSA-N. The full InChI is InChI=1S/C18H14Cl2F3NO2S/c1-10-6-8-11(9-7-10)27(25)16-15(14-12(19)4-3-5-13(14)20)24-26-17(16,2)18(21,22)23/h3-9,16H,1-2H3/t16-,17-,27-/m0/s1.
What are the key properties of (4S,5R)-3-(2,6-dichlorophenyl)-5-methyl-4-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)-4H-1,2-oxazole?
(4S,5R)-3-(2,6-dichlorophenyl)-5-methyl-4-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)-4H-1,2-oxazole has a molecular weight of 436.28 g/mol, XLogP of 5.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-3-(2,6-dichlorophenyl)-5-methyl-4-[(R)-(4-methylphenyl)sulfinyl]-5-(trifluoromethyl)-4H-1,2-oxazole is sourced from PubChem (CID 59652459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).