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

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 Name: 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
• Molecular Formula: C₃₆H₃₃F₆N₅O₆
• Molecular Weight: 745.68 g/mol
• Exact Mass: 745.23
• IUPAC Name: 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
• SMILES: 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
• InChI: 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
• InChIKey: KBFAWPFVOPVXRP-WRGVRERRSA-N
• XLogP: 7.27
• TPSA: 116.21 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.68
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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).

Sources

• PubChem CID 90009166 — identifiers, structure, computed properties (public domain)

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