methyl 4-[4-[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-methoxypyrimidin-2-yl]benzoate

C34H36F3N3O5 — CID 118506751

IUPACmethyl 4-[4-[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-methoxypyrimidin-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ncc(OC)c(C3=C(CN4C(=O)O[C@H](c5cc(C)cc(C(F)(F)F)c5)[C@@H]4C)CC(C)(C)CC3)n2)cc1
InChIInChI=1S/C34H36F3N3O5/c1-19-13-23(15-25(14-19)34(35,36)37)29-20(2)40(32(42)45-29)18-24-16-33(3,4)12-11-26(24)28-27(43-5)17-38-30(39-28)21-7-9-22(10-8-21)31(41)44-6/h7-10,13-15,17,20,29H,11-12,16,18H2,1-6H3/t20-,29-/m0/s1
InChIKeyZOKDRTMLYBYALF-WRONEBCDSA-N
MW623.67 g/mol
LogP7.81
Rot. Bonds7

About methyl 4-[4-[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-methoxypyrimidin-2-yl]benzoate

methyl 4-[4-[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-methoxypyrimidin-2-yl]benzoate (PubChem CID 118506751) has the molecular formula C34H36F3N3O5 and a molecular weight of 623.67 g/mol. Its IUPAC name is methyl 4-[4-[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-methoxypyrimidin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[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-methoxypyrimidin-2-yl]benzoate
PubChem CID118506751
Molecular FormulaC34H36F3N3O5
Molecular Weight623.67 g/mol
Exact Mass623.26
IUPAC Namemethyl 4-[4-[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-methoxypyrimidin-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ncc(OC)c(C3=C(CN4C(=O)O[C@H](c5cc(C)cc(C(F)(F)F)c5)[C@@H]4C)CC(C)(C)CC3)n2)cc1
InChIInChI=1S/C34H36F3N3O5/c1-19-13-23(15-25(14-19)34(35,36)37)29-20(2)40(32(42)45-29)18-24-16-33(3,4)12-11-26(24)28-27(43-5)17-38-30(39-28)21-7-9-22(10-8-21)31(41)44-6/h7-10,13-15,17,20,29H,11-12,16,18H2,1-6H3/t20-,29-/m0/s1
InChIKeyZOKDRTMLYBYALF-WRONEBCDSA-N
XLogP7.81
TPSA90.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.67
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[4-[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-methoxypyrimidin-2-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[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-methoxypyrimidin-2-yl]benzoate?
The IUPAC name of methyl 4-[4-[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-methoxypyrimidin-2-yl]benzoate (CID 118506751) is methyl 4-[4-[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-methoxypyrimidin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[4-[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-methoxypyrimidin-2-yl]benzoate?
The canonical SMILES for methyl 4-[4-[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-methoxypyrimidin-2-yl]benzoate is COC(=O)c1ccc(-c2ncc(OC)c(C3=C(CN4C(=O)O[C@H](c5cc(C)cc(C(F)(F)F)c5)[C@@H]4C)CC(C)(C)CC3)n2)cc1.
What is the InChIKey of methyl 4-[4-[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-methoxypyrimidin-2-yl]benzoate?
The InChIKey is ZOKDRTMLYBYALF-WRONEBCDSA-N. The full InChI is InChI=1S/C34H36F3N3O5/c1-19-13-23(15-25(14-19)34(35,36)37)29-20(2)40(32(42)45-29)18-24-16-33(3,4)12-11-26(24)28-27(43-5)17-38-30(39-28)21-7-9-22(10-8-21)31(41)44-6/h7-10,13-15,17,20,29H,11-12,16,18H2,1-6H3/t20-,29-/m0/s1.
What are the key properties of methyl 4-[4-[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-methoxypyrimidin-2-yl]benzoate?
methyl 4-[4-[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-methoxypyrimidin-2-yl]benzoate has a molecular weight of 623.67 g/mol, XLogP of 7.81, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[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-methoxypyrimidin-2-yl]benzoate is sourced from PubChem (CID 118506751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).