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

C28H25F6NO4S — CID 88580282

IUPAC(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(2-methoxy-5-methylsulfinylphenyl)-5-methylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCOc1ccc(S(C)=O)cc1-c1ccc(C)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C28H25F6NO4S/c1-15-5-7-22(23-13-21(40(4)37)6-8-24(23)38-3)18(9-15)14-35-16(2)25(39-26(35)36)17-10-19(27(29,30)31)12-20(11-17)28(32,33)34/h5-13,16,25H,14H2,1-4H3/t16-,25-,40?/m0/s1
InChIKeyXMEBTYCXMLYLBT-HVTURDHHSA-N
MW585.57 g/mol
LogP7.53
Rot. Bonds6

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

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(2-methoxy-5-methylsulfinylphenyl)-5-methylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 88580282) has the molecular formula C28H25F6NO4S and a molecular weight of 585.57 g/mol. Its IUPAC name is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(2-methoxy-5-methylsulfinylphenyl)-5-methylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(2-methoxy-5-methylsulfinylphenyl)-5-methylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
PubChem CID88580282
Molecular FormulaC28H25F6NO4S
Molecular Weight585.57 g/mol
Exact Mass585.14
IUPAC Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(2-methoxy-5-methylsulfinylphenyl)-5-methylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCOc1ccc(S(C)=O)cc1-c1ccc(C)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C28H25F6NO4S/c1-15-5-7-22(23-13-21(40(4)37)6-8-24(23)38-3)18(9-15)14-35-16(2)25(39-26(35)36)17-10-19(27(29,30)31)12-20(11-17)28(32,33)34/h5-13,16,25H,14H2,1-4H3/t16-,25-,40?/m0/s1
InChIKeyXMEBTYCXMLYLBT-HVTURDHHSA-N
XLogP7.53
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.57
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(2-methoxy-5-methylsulfinylphenyl)-5-methylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(2-methoxy-5-methylsulfinylphenyl)-5-methylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (CID 88580282) is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(2-methoxy-5-methylsulfinylphenyl)-5-methylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(2-methoxy-5-methylsulfinylphenyl)-5-methylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(2-methoxy-5-methylsulfinylphenyl)-5-methylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is COc1ccc(S(C)=O)cc1-c1ccc(C)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C.
What is the InChIKey of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(2-methoxy-5-methylsulfinylphenyl)-5-methylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The InChIKey is XMEBTYCXMLYLBT-HVTURDHHSA-N. The full InChI is InChI=1S/C28H25F6NO4S/c1-15-5-7-22(23-13-21(40(4)37)6-8-24(23)38-3)18(9-15)14-35-16(2)25(39-26(35)36)17-10-19(27(29,30)31)12-20(11-17)28(32,33)34/h5-13,16,25H,14H2,1-4H3/t16-,25-,40?/m0/s1.
What are the key properties of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(2-methoxy-5-methylsulfinylphenyl)-5-methylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(2-methoxy-5-methylsulfinylphenyl)-5-methylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 585.57 g/mol, XLogP of 7.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(2-methoxy-5-methylsulfinylphenyl)-5-methylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 88580282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).