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-fluorophenyl]-3-methylbenzoate

C33H26F7N3O4S — CID 86704620

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-fluorophenyl]-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)ccc2F)c(C)c1
InChIInChI=1S/C33H26F7N3O4S/c1-16-9-19(29(44)46-3)5-7-23(16)24-12-18(6-8-26(24)34)25-14-41-30(48-4)42-27(25)15-43-17(2)28(47-31(43)45)20-10-21(32(35,36)37)13-22(11-20)33(38,39)40/h5-14,17,28H,15H2,1-4H3/t17-,28-/m0/s1
InChIKeyINBRSFXIDKIBQN-HPGBDJQBSA-N
MW693.64 g/mol
LogP8.89
Rot. Bonds7

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-fluorophenyl]-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-fluorophenyl]-3-methylbenzoate (PubChem CID 86704620) has the molecular formula C33H26F7N3O4S and a molecular weight of 693.64 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-fluorophenyl]-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-fluorophenyl]-3-methylbenzoate
PubChem CID86704620
Molecular FormulaC33H26F7N3O4S
Molecular Weight693.64 g/mol
Exact Mass693.15
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-fluorophenyl]-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)ccc2F)c(C)c1
InChIInChI=1S/C33H26F7N3O4S/c1-16-9-19(29(44)46-3)5-7-23(16)24-12-18(6-8-26(24)34)25-14-41-30(48-4)42-27(25)15-43-17(2)28(47-31(43)45)20-10-21(32(35,36)37)13-22(11-20)33(38,39)40/h5-14,17,28H,15H2,1-4H3/t17-,28-/m0/s1
InChIKeyINBRSFXIDKIBQN-HPGBDJQBSA-N
XLogP8.89
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.64
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-fluorophenyl]-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-fluorophenyl]-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-fluorophenyl]-3-methylbenzoate (CID 86704620) 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-fluorophenyl]-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-fluorophenyl]-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-fluorophenyl]-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)ccc2F)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-fluorophenyl]-3-methylbenzoate?
The InChIKey is INBRSFXIDKIBQN-HPGBDJQBSA-N. The full InChI is InChI=1S/C33H26F7N3O4S/c1-16-9-19(29(44)46-3)5-7-23(16)24-12-18(6-8-26(24)34)25-14-41-30(48-4)42-27(25)15-43-17(2)28(47-31(43)45)20-10-21(32(35,36)37)13-22(11-20)33(38,39)40/h5-14,17,28H,15H2,1-4H3/t17-,28-/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-fluorophenyl]-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-fluorophenyl]-3-methylbenzoate has a molecular weight of 693.64 g/mol, XLogP of 8.89, 7 rotatable bonds, 0 hydrogen bond donors, and 7 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-fluorophenyl]-3-methylbenzoate is sourced from PubChem (CID 86704620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).