methyl 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,6-dimethylphenyl]-4-methoxyphenyl]-3-methylbenzoate

C37H33F6NO5 — CID 143502056

About methyl 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,6-dimethylphenyl]-4-methoxyphenyl]-3-methylbenzoate

methyl 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,6-dimethylphenyl]-4-methoxyphenyl]-3-methylbenzoate (PubChem CID 143502056) has the molecular formula C37H33F6NO5 and a molecular weight of 685.66 g/mol. Its IUPAC name is methyl 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,6-dimethylphenyl]-4-methoxyphenyl]-3-methylbenzoate.

Molecular Properties

• Compound Name: methyl 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,6-dimethylphenyl]-4-methoxyphenyl]-3-methylbenzoate
• PubChem CID: 143502056
• Molecular Formula: C37H33F6NO5
• Molecular Weight: 685.66 g/mol
• Exact Mass: 685.23
• IUPAC Name: methyl 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,6-dimethylphenyl]-4-methoxyphenyl]-3-methylbenzoate
• SMILES: COC(=O)c1ccc(-c2ccc(OC)c(-c3c(C)cc(C)cc3CN3C(=O)O[C@H](c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H]3C)c2)c(C)c1
• InChI: InChI=1S/C37H33F6NO5/c1-19-11-21(3)32(30-16-23(8-10-31(30)47-5)29-9-7-24(13-20(29)2)34(45)48-6)26(12-19)18-44-22(4)33(49-35(44)46)25-14-27(36(38,39)40)17-28(15-25)37(41,42)43/h7-17,22,33H,18H2,1-6H3/t22-,33-/m0/s1
• InChIKey: PTAMGZPDQWLAFM-KATKFWMUSA-N
• XLogP: 9.86
• TPSA: 65.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.66
LogP ≤ 5	9.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,6-dimethylphenyl]-4-methoxyphenyl]-3-methylbenzoate?

The IUPAC name of methyl 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,6-dimethylphenyl]-4-methoxyphenyl]-3-methylbenzoate (CID 143502056) is methyl 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,6-dimethylphenyl]-4-methoxyphenyl]-3-methylbenzoate.

What is the SMILES notation for methyl 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,6-dimethylphenyl]-4-methoxyphenyl]-3-methylbenzoate?

The canonical SMILES for methyl 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,6-dimethylphenyl]-4-methoxyphenyl]-3-methylbenzoate is COC(=O)c1ccc(-c2ccc(OC)c(-c3c(C)cc(C)cc3CN3C(=O)O[C@H](c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H]3C)c2)c(C)c1.

What is the InChIKey of methyl 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,6-dimethylphenyl]-4-methoxyphenyl]-3-methylbenzoate?

The InChIKey is PTAMGZPDQWLAFM-KATKFWMUSA-N. The full InChI is InChI=1S/C37H33F6NO5/c1-19-11-21(3)32(30-16-23(8-10-31(30)47-5)29-9-7-24(13-20(29)2)34(45)48-6)26(12-19)18-44-22(4)33(49-35(44)46)25-14-27(36(38,39)40)17-28(15-25)37(41,42)43/h7-17,22,33H,18H2,1-6H3/t22-,33-/m0/s1.

What are the key properties of methyl 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,6-dimethylphenyl]-4-methoxyphenyl]-3-methylbenzoate?

methyl 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,6-dimethylphenyl]-4-methoxyphenyl]-3-methylbenzoate has a molecular weight of 685.66 g/mol, XLogP of 9.86, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,6-dimethylphenyl]-4-methoxyphenyl]-3-methylbenzoate is sourced from PubChem (CID 143502056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).