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

C34H28F7N3O5S — CID 86627638

IUPACmethyl 4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-methylsulfanylpyrimidin-5-yl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoate
SMILESCOC(=O)c1ccc(-c2cc(-c3cnc(SC)nc3CN3C(=O)O[C@H](c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H]3C)c(OC)cc2F)c(C)c1
InChIInChI=1S/C34H28F7N3O5S/c1-16-8-18(30(45)48-4)6-7-22(16)23-12-24(28(47-3)13-26(23)35)25-14-42-31(50-5)43-27(25)15-44-17(2)29(49-32(44)46)19-9-20(33(36,37)38)11-21(10-19)34(39,40)41/h6-14,17,29H,15H2,1-5H3/t17-,29-/m0/s1
InChIKeyXGNJCWOUZQZHKY-ADKRDUOOSA-N
MW723.67 g/mol
LogP8.89
Rot. Bonds8

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

methyl 4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-methylsulfanylpyrimidin-5-yl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoate (PubChem CID 86627638) has the molecular formula C34H28F7N3O5S and a molecular weight of 723.67 g/mol. Its IUPAC name is methyl 4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-methylsulfanylpyrimidin-5-yl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-methylsulfanylpyrimidin-5-yl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoate
PubChem CID86627638
Molecular FormulaC34H28F7N3O5S
Molecular Weight723.67 g/mol
Exact Mass723.16
IUPAC Namemethyl 4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-methylsulfanylpyrimidin-5-yl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoate
SMILESCOC(=O)c1ccc(-c2cc(-c3cnc(SC)nc3CN3C(=O)O[C@H](c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H]3C)c(OC)cc2F)c(C)c1
InChIInChI=1S/C34H28F7N3O5S/c1-16-8-18(30(45)48-4)6-7-22(16)23-12-24(28(47-3)13-26(23)35)25-14-42-31(50-5)43-27(25)15-44-17(2)29(49-32(44)46)19-9-20(33(36,37)38)11-21(10-19)34(39,40)41/h6-14,17,29H,15H2,1-5H3/t17-,29-/m0/s1
InChIKeyXGNJCWOUZQZHKY-ADKRDUOOSA-N
XLogP8.89
TPSA90.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.67
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-methylsulfanylpyrimidin-5-yl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-methylsulfanylpyrimidin-5-yl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoate?
The IUPAC name of methyl 4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-methylsulfanylpyrimidin-5-yl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoate (CID 86627638) is methyl 4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-methylsulfanylpyrimidin-5-yl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoate.
What is the SMILES notation for methyl 4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-methylsulfanylpyrimidin-5-yl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoate?
The canonical SMILES for methyl 4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-methylsulfanylpyrimidin-5-yl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoate is COC(=O)c1ccc(-c2cc(-c3cnc(SC)nc3CN3C(=O)O[C@H](c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H]3C)c(OC)cc2F)c(C)c1.
What is the InChIKey of methyl 4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-methylsulfanylpyrimidin-5-yl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoate?
The InChIKey is XGNJCWOUZQZHKY-ADKRDUOOSA-N. The full InChI is InChI=1S/C34H28F7N3O5S/c1-16-8-18(30(45)48-4)6-7-22(16)23-12-24(28(47-3)13-26(23)35)25-14-42-31(50-5)43-27(25)15-44-17(2)29(49-32(44)46)19-9-20(33(36,37)38)11-21(10-19)34(39,40)41/h6-14,17,29H,15H2,1-5H3/t17-,29-/m0/s1.
What are the key properties of methyl 4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-methylsulfanylpyrimidin-5-yl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoate?
methyl 4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-methylsulfanylpyrimidin-5-yl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoate has a molecular weight of 723.67 g/mol, XLogP of 8.89, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-methylsulfanylpyrimidin-5-yl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoate is sourced from PubChem (CID 86627638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).