methyl 4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-morpholin-4-ylpyrimidin-5-yl]-6-methoxy-3-pyridinyl]-3-methylbenzoate

C36H33F6N5O6 — CID 90009166

IUPACmethyl 4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-morpholin-4-ylpyrimidin-5-yl]-6-methoxy-3-pyridinyl]-3-methylbenzoate
SMILESCOC(=O)c1ccc(-c2cnc(OC)c(-c3cnc(N4CCOCC4)nc3CN3C(=O)O[C@H](c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H]3C)c2)c(C)c1
InChIInChI=1S/C36H33F6N5O6/c1-19-11-21(32(48)51-4)5-6-26(19)23-14-27(31(50-3)43-16-23)28-17-44-33(46-7-9-52-10-8-46)45-29(28)18-47-20(2)30(53-34(47)49)22-12-24(35(37,38)39)15-25(13-22)36(40,41)42/h5-6,11-17,20,30H,7-10,18H2,1-4H3/t20-,30-/m0/s1
InChIKeyKBFAWPFVOPVXRP-WRGVRERRSA-N
MW745.68 g/mol
LogP7.27
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-morpholin-4-ylpyrimidin-5-yl]-6-methoxy-3-pyridinyl]-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-morpholin-4-ylpyrimidin-5-yl]-6-methoxy-3-pyridinyl]-3-methylbenzoate (PubChem CID 90009166) has the molecular formula C36H33F6N5O6 and a molecular weight of 745.68 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-morpholin-4-ylpyrimidin-5-yl]-6-methoxy-3-pyridinyl]-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-morpholin-4-ylpyrimidin-5-yl]-6-methoxy-3-pyridinyl]-3-methylbenzoate
PubChem CID90009166
Molecular FormulaC36H33F6N5O6
Molecular Weight745.68 g/mol
Exact Mass745.23
IUPAC Namemethyl 4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-morpholin-4-ylpyrimidin-5-yl]-6-methoxy-3-pyridinyl]-3-methylbenzoate
SMILESCOC(=O)c1ccc(-c2cnc(OC)c(-c3cnc(N4CCOCC4)nc3CN3C(=O)O[C@H](c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H]3C)c2)c(C)c1
InChIInChI=1S/C36H33F6N5O6/c1-19-11-21(32(48)51-4)5-6-26(19)23-14-27(31(50-3)43-16-23)28-17-44-33(46-7-9-52-10-8-46)45-29(28)18-47-20(2)30(53-34(47)49)22-12-24(35(37,38)39)15-25(13-22)36(40,41)42/h5-6,11-17,20,30H,7-10,18H2,1-4H3/t20-,30-/m0/s1
InChIKeyKBFAWPFVOPVXRP-WRGVRERRSA-N
XLogP7.27
TPSA116.21 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.68
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze methyl 4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-morpholin-4-ylpyrimidin-5-yl]-6-methoxy-3-pyridinyl]-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-morpholin-4-ylpyrimidin-5-yl]-6-methoxy-3-pyridinyl]-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-morpholin-4-ylpyrimidin-5-yl]-6-methoxy-3-pyridinyl]-3-methylbenzoate (CID 90009166) is methyl 4-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-morpholin-4-ylpyrimidin-5-yl]-6-methoxy-3-pyridinyl]-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-morpholin-4-ylpyrimidin-5-yl]-6-methoxy-3-pyridinyl]-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-morpholin-4-ylpyrimidin-5-yl]-6-methoxy-3-pyridinyl]-3-methylbenzoate is COC(=O)c1ccc(-c2cnc(OC)c(-c3cnc(N4CCOCC4)nc3CN3C(=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-[5-[4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-2-morpholin-4-ylpyrimidin-5-yl]-6-methoxy-3-pyridinyl]-3-methylbenzoate?
The InChIKey is KBFAWPFVOPVXRP-WRGVRERRSA-N. The full InChI is InChI=1S/C36H33F6N5O6/c1-19-11-21(32(48)51-4)5-6-26(19)23-14-27(31(50-3)43-16-23)28-17-44-33(46-7-9-52-10-8-46)45-29(28)18-47-20(2)30(53-34(47)49)22-12-24(35(37,38)39)15-25(13-22)36(40,41)42/h5-6,11-17,20,30H,7-10,18H2,1-4H3/t20-,30-/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-morpholin-4-ylpyrimidin-5-yl]-6-methoxy-3-pyridinyl]-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-morpholin-4-ylpyrimidin-5-yl]-6-methoxy-3-pyridinyl]-3-methylbenzoate has a molecular weight of 745.68 g/mol, XLogP of 7.27, 8 rotatable bonds, 0 hydrogen bond donors, and 10 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-morpholin-4-ylpyrimidin-5-yl]-6-methoxy-3-pyridinyl]-3-methylbenzoate is sourced from PubChem (CID 90009166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).