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

C21H20F3NO4 — CID 129248994

IUPAC(4S,5R)-3-[2-(2,3-dimethylphenoxy)acetyl]-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
SMILESCc1cccc(OCC(=O)N2C(=O)O[C@H](c3cccc(C(F)(F)F)c3)[C@@H]2C)c1C
InChIInChI=1S/C21H20F3NO4/c1-12-6-4-9-17(13(12)2)28-11-18(26)25-14(3)19(29-20(25)27)15-7-5-8-16(10-15)21(22,23)24/h4-10,14,19H,11H2,1-3H3/t14-,19-/m0/s1
InChIKeyQANDBPLRAUNSMX-LIRRHRJNSA-N
MW407.39 g/mol
LogP4.81
Rot. Bonds4

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

(4S,5R)-3-[2-(2,3-dimethylphenoxy)acetyl]-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one (PubChem CID 129248994) has the molecular formula C21H20F3NO4 and a molecular weight of 407.39 g/mol. Its IUPAC name is (4S,5R)-3-[2-(2,3-dimethylphenoxy)acetyl]-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-3-[2-(2,3-dimethylphenoxy)acetyl]-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
PubChem CID129248994
Molecular FormulaC21H20F3NO4
Molecular Weight407.39 g/mol
Exact Mass407.13
IUPAC Name(4S,5R)-3-[2-(2,3-dimethylphenoxy)acetyl]-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
SMILESCc1cccc(OCC(=O)N2C(=O)O[C@H](c3cccc(C(F)(F)F)c3)[C@@H]2C)c1C
InChIInChI=1S/C21H20F3NO4/c1-12-6-4-9-17(13(12)2)28-11-18(26)25-14(3)19(29-20(25)27)15-7-5-8-16(10-15)21(22,23)24/h4-10,14,19H,11H2,1-3H3/t14-,19-/m0/s1
InChIKeyQANDBPLRAUNSMX-LIRRHRJNSA-N
XLogP4.81
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-(3-Methylphenoxy)-1-(3-phenylpyrrolidin-1-yl)ethanone
CID 2910597
US11141410, Example 69
CID 129273412
US11141410, Example 91
CID 129273663
(4S)-4-benzyl-5,5-dimethyl-3-[(2S)-4-phenoxy-2-(trifluoromethyl)butanoyl]-1,3-oxazolidin-2-one
CID 102486708
1-Pyrrolidinyl-2-(2,3,5-trimethylphenoxy)ethan-1-one
CID 887520
2-(2,3-Dimethylphenoxy)-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)ethanone
CID 2930359
2-Naphthalen-1-yloxy-1-pyrrolidin-1-ylethanone
CID 954545
(4S)-3-[(E)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 5469244
2-(2,3-Dimethylphenoxy)-1-[2-[[3-(trifluoromethyl)phenyl]methoxymethyl]morpholin-4-yl]ethanone
CID 132462511
Propranolol bis(trifluoroacetate)
CID 622399
2-(4-Fluorophenoxy)-1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]propan-1-one
CID 51318503
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-{[4'-fluoro-5'-isopropyl-2'-methoxy-4-(trifluoromethoxy)biphenyl-2-yl]methyl}-4-methyl-1,3-oxazolidin-2-one
CID 11664637

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-[2-(2,3-dimethylphenoxy)acetyl]-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-3-[2-(2,3-dimethylphenoxy)acetyl]-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one (CID 129248994) is (4S,5R)-3-[2-(2,3-dimethylphenoxy)acetyl]-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-3-[2-(2,3-dimethylphenoxy)acetyl]-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-3-[2-(2,3-dimethylphenoxy)acetyl]-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one is Cc1cccc(OCC(=O)N2C(=O)O[C@H](c3cccc(C(F)(F)F)c3)[C@@H]2C)c1C.
What is the InChIKey of (4S,5R)-3-[2-(2,3-dimethylphenoxy)acetyl]-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
The InChIKey is QANDBPLRAUNSMX-LIRRHRJNSA-N. The full InChI is InChI=1S/C21H20F3NO4/c1-12-6-4-9-17(13(12)2)28-11-18(26)25-14(3)19(29-20(25)27)15-7-5-8-16(10-15)21(22,23)24/h4-10,14,19H,11H2,1-3H3/t14-,19-/m0/s1.
What are the key properties of (4S,5R)-3-[2-(2,3-dimethylphenoxy)acetyl]-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
(4S,5R)-3-[2-(2,3-dimethylphenoxy)acetyl]-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one has a molecular weight of 407.39 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-3-[2-(2,3-dimethylphenoxy)acetyl]-4-methyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 129248994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).