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

C20H19BrF3NO2 — CID 58119996

IUPAC(4S,5R)-3-[(2-bromo-5-methylphenyl)methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
SMILESCc1cc([C@H]2OC(=O)N(Cc3cc(C)ccc3Br)[C@H]2C)cc(C(F)(F)F)c1
InChIInChI=1S/C20H19BrF3NO2/c1-11-4-5-17(21)15(6-11)10-25-13(3)18(27-19(25)26)14-7-12(2)8-16(9-14)20(22,23)24/h4-9,13,18H,10H2,1-3H3/t13-,18-/m0/s1
InChIKeyRJQUTZIZPORPHT-UGSOOPFHSA-N
MW442.28 g/mol
LogP6.17
Rot. Bonds3

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

(4S,5R)-3-[(2-bromo-5-methylphenyl)methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one (PubChem CID 58119996) has the molecular formula C20H19BrF3NO2 and a molecular weight of 442.28 g/mol. Its IUPAC name is (4S,5R)-3-[(2-bromo-5-methylphenyl)methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-3-[(2-bromo-5-methylphenyl)methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
PubChem CID58119996
Molecular FormulaC20H19BrF3NO2
Molecular Weight442.28 g/mol
Exact Mass441.06
IUPAC Name(4S,5R)-3-[(2-bromo-5-methylphenyl)methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
SMILESCc1cc([C@H]2OC(=O)N(Cc3cc(C)ccc3Br)[C@H]2C)cc(C(F)(F)F)c1
InChIInChI=1S/C20H19BrF3NO2/c1-11-4-5-17(21)15(6-11)10-25-13(3)18(27-19(25)26)14-7-12(2)8-16(9-14)20(22,23)24/h4-9,13,18H,10H2,1-3H3/t13-,18-/m0/s1
InChIKeyRJQUTZIZPORPHT-UGSOOPFHSA-N
XLogP6.17
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.28
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-[(2-bromo-5-methylphenyl)methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-3-[(2-bromo-5-methylphenyl)methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one (CID 58119996) is (4S,5R)-3-[(2-bromo-5-methylphenyl)methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-3-[(2-bromo-5-methylphenyl)methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-3-[(2-bromo-5-methylphenyl)methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one is Cc1cc([C@H]2OC(=O)N(Cc3cc(C)ccc3Br)[C@H]2C)cc(C(F)(F)F)c1.
What is the InChIKey of (4S,5R)-3-[(2-bromo-5-methylphenyl)methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
The InChIKey is RJQUTZIZPORPHT-UGSOOPFHSA-N. The full InChI is InChI=1S/C20H19BrF3NO2/c1-11-4-5-17(21)15(6-11)10-25-13(3)18(27-19(25)26)14-7-12(2)8-16(9-14)20(22,23)24/h4-9,13,18H,10H2,1-3H3/t13-,18-/m0/s1.
What are the key properties of (4S,5R)-3-[(2-bromo-5-methylphenyl)methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
(4S,5R)-3-[(2-bromo-5-methylphenyl)methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one has a molecular weight of 442.28 g/mol, XLogP of 6.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-3-[(2-bromo-5-methylphenyl)methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 58119996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).