methyl 4-[3-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-5-(trifluoromethyl)phenyl]-3-methylbenzoate

C37H37F6NO4 — CID 118506838

IUPACmethyl 4-[3-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-5-(trifluoromethyl)phenyl]-3-methylbenzoate
SMILESCOC(=O)c1ccc(-c2cc(C3=C(CN4C(=O)O[C@H](c5cc(C)cc(C(F)(F)F)c5)[C@@H]4C)CC(C)(C)CC3)cc(C(F)(F)F)c2)c(C)c1
InChIInChI=1S/C37H37F6NO4/c1-20-11-26(17-28(12-20)36(38,39)40)32-22(3)44(34(46)48-32)19-27-18-35(4,5)10-9-31(27)25-14-24(15-29(16-25)37(41,42)43)30-8-7-23(13-21(30)2)33(45)47-6/h7-8,11-17,22,32H,9-10,18-19H2,1-6H3/t22-,32-/m0/s1
InChIKeyAPOXKZNCJHQWQK-ICACTRECSA-N
MW673.69 g/mol
LogP10.34
Rot. Bonds6

About methyl 4-[3-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-5-(trifluoromethyl)phenyl]-3-methylbenzoate

methyl 4-[3-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-5-(trifluoromethyl)phenyl]-3-methylbenzoate (PubChem CID 118506838) has the molecular formula C37H37F6NO4 and a molecular weight of 673.69 g/mol. Its IUPAC name is methyl 4-[3-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-5-(trifluoromethyl)phenyl]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[3-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-5-(trifluoromethyl)phenyl]-3-methylbenzoate
PubChem CID118506838
Molecular FormulaC37H37F6NO4
Molecular Weight673.69 g/mol
Exact Mass673.26
IUPAC Namemethyl 4-[3-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-5-(trifluoromethyl)phenyl]-3-methylbenzoate
SMILESCOC(=O)c1ccc(-c2cc(C3=C(CN4C(=O)O[C@H](c5cc(C)cc(C(F)(F)F)c5)[C@@H]4C)CC(C)(C)CC3)cc(C(F)(F)F)c2)c(C)c1
InChIInChI=1S/C37H37F6NO4/c1-20-11-26(17-28(12-20)36(38,39)40)32-22(3)44(34(46)48-32)19-27-18-35(4,5)10-9-31(27)25-14-24(15-29(16-25)37(41,42)43)30-8-7-23(13-21(30)2)33(45)47-6/h7-8,11-17,22,32H,9-10,18-19H2,1-6H3/t22-,32-/m0/s1
InChIKeyAPOXKZNCJHQWQK-ICACTRECSA-N
XLogP10.34
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.69
LogP ≤ 510.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[3-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-5-(trifluoromethyl)phenyl]-3-methylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-5-(trifluoromethyl)phenyl]-3-methylbenzoate?
The IUPAC name of methyl 4-[3-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-5-(trifluoromethyl)phenyl]-3-methylbenzoate (CID 118506838) is methyl 4-[3-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-5-(trifluoromethyl)phenyl]-3-methylbenzoate.
What is the SMILES notation for methyl 4-[3-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-5-(trifluoromethyl)phenyl]-3-methylbenzoate?
The canonical SMILES for methyl 4-[3-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-5-(trifluoromethyl)phenyl]-3-methylbenzoate is COC(=O)c1ccc(-c2cc(C3=C(CN4C(=O)O[C@H](c5cc(C)cc(C(F)(F)F)c5)[C@@H]4C)CC(C)(C)CC3)cc(C(F)(F)F)c2)c(C)c1.
What is the InChIKey of methyl 4-[3-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-5-(trifluoromethyl)phenyl]-3-methylbenzoate?
The InChIKey is APOXKZNCJHQWQK-ICACTRECSA-N. The full InChI is InChI=1S/C37H37F6NO4/c1-20-11-26(17-28(12-20)36(38,39)40)32-22(3)44(34(46)48-32)19-27-18-35(4,5)10-9-31(27)25-14-24(15-29(16-25)37(41,42)43)30-8-7-23(13-21(30)2)33(45)47-6/h7-8,11-17,22,32H,9-10,18-19H2,1-6H3/t22-,32-/m0/s1.
What are the key properties of methyl 4-[3-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-5-(trifluoromethyl)phenyl]-3-methylbenzoate?
methyl 4-[3-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-5-(trifluoromethyl)phenyl]-3-methylbenzoate has a molecular weight of 673.69 g/mol, XLogP of 10.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-5-(trifluoromethyl)phenyl]-3-methylbenzoate is sourced from PubChem (CID 118506838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).