(4S,5R)-4-methyl-3-[[5-methyl-2-(2-methyl-5-methylsulfonylphenyl)phenyl]methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one

C28H28F3NO4S — CID 90322424

IUPAC(4S,5R)-4-methyl-3-[[5-methyl-2-(2-methyl-5-methylsulfonylphenyl)phenyl]methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
SMILESCc1cc([C@H]2OC(=O)N(Cc3cc(C)ccc3-c3cc(S(C)(=O)=O)ccc3C)[C@H]2C)cc(C(F)(F)F)c1
InChIInChI=1S/C28H28F3NO4S/c1-16-6-9-24(25-14-23(37(5,34)35)8-7-18(25)3)21(10-16)15-32-19(4)26(36-27(32)33)20-11-17(2)12-22(13-20)28(29,30)31/h6-14,19,26H,15H2,1-5H3/t19-,26-/m0/s1
InChIKeyYCMYYARNSDDDGM-SIBVEZHUSA-N
MW531.60 g/mol
LogP6.78
Rot. Bonds5

About (4S,5R)-4-methyl-3-[[5-methyl-2-(2-methyl-5-methylsulfonylphenyl)phenyl]methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one

(4S,5R)-4-methyl-3-[[5-methyl-2-(2-methyl-5-methylsulfonylphenyl)phenyl]methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one (PubChem CID 90322424) has the molecular formula C28H28F3NO4S and a molecular weight of 531.60 g/mol. Its IUPAC name is (4S,5R)-4-methyl-3-[[5-methyl-2-(2-methyl-5-methylsulfonylphenyl)phenyl]methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-4-methyl-3-[[5-methyl-2-(2-methyl-5-methylsulfonylphenyl)phenyl]methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
PubChem CID90322424
Molecular FormulaC28H28F3NO4S
Molecular Weight531.60 g/mol
Exact Mass531.17
IUPAC Name(4S,5R)-4-methyl-3-[[5-methyl-2-(2-methyl-5-methylsulfonylphenyl)phenyl]methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
SMILESCc1cc([C@H]2OC(=O)N(Cc3cc(C)ccc3-c3cc(S(C)(=O)=O)ccc3C)[C@H]2C)cc(C(F)(F)F)c1
InChIInChI=1S/C28H28F3NO4S/c1-16-6-9-24(25-14-23(37(5,34)35)8-7-18(25)3)21(10-16)15-32-19(4)26(36-27(32)33)20-11-17(2)12-22(13-20)28(29,30)31/h6-14,19,26H,15H2,1-5H3/t19-,26-/m0/s1
InChIKeyYCMYYARNSDDDGM-SIBVEZHUSA-N
XLogP6.78
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.60
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4S,5R)-4-methyl-3-[[5-methyl-2-(2-methyl-5-methylsulfonylphenyl)phenyl]methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-methyl-3-[[5-methyl-2-(2-methyl-5-methylsulfonylphenyl)phenyl]methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-4-methyl-3-[[5-methyl-2-(2-methyl-5-methylsulfonylphenyl)phenyl]methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one (CID 90322424) is (4S,5R)-4-methyl-3-[[5-methyl-2-(2-methyl-5-methylsulfonylphenyl)phenyl]methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-4-methyl-3-[[5-methyl-2-(2-methyl-5-methylsulfonylphenyl)phenyl]methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-4-methyl-3-[[5-methyl-2-(2-methyl-5-methylsulfonylphenyl)phenyl]methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one is Cc1cc([C@H]2OC(=O)N(Cc3cc(C)ccc3-c3cc(S(C)(=O)=O)ccc3C)[C@H]2C)cc(C(F)(F)F)c1.
What is the InChIKey of (4S,5R)-4-methyl-3-[[5-methyl-2-(2-methyl-5-methylsulfonylphenyl)phenyl]methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
The InChIKey is YCMYYARNSDDDGM-SIBVEZHUSA-N. The full InChI is InChI=1S/C28H28F3NO4S/c1-16-6-9-24(25-14-23(37(5,34)35)8-7-18(25)3)21(10-16)15-32-19(4)26(36-27(32)33)20-11-17(2)12-22(13-20)28(29,30)31/h6-14,19,26H,15H2,1-5H3/t19-,26-/m0/s1.
What are the key properties of (4S,5R)-4-methyl-3-[[5-methyl-2-(2-methyl-5-methylsulfonylphenyl)phenyl]methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
(4S,5R)-4-methyl-3-[[5-methyl-2-(2-methyl-5-methylsulfonylphenyl)phenyl]methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one has a molecular weight of 531.60 g/mol, XLogP of 6.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-methyl-3-[[5-methyl-2-(2-methyl-5-methylsulfonylphenyl)phenyl]methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 90322424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).