(4S,5R)-3-[[5-[5-(4-acetyl-2,6-dimethylphenyl)-2-methoxy-3-pyridinyl]-2-(3,3-difluoroazetidin-1-yl)-4-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;(4S,5R)-3-[[3-[5-(4-acetyl-2-methylphenyl)-2-methoxy-3-pyridinyl]-6-(3-fluoroazetidin-1-yl)-2-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;tert-butyl 4-[5-[6-(3-fluoroazetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoate

C₁₁₂H₁₀₉F₁₃N₁₂O₁₃ — CID 158836371

About (4S,5R)-3-[[5-[5-(4-acetyl-2,6-dimethylphenyl)-2-methoxy-3-pyridinyl]-2-(3,3-difluoroazetidin-1-yl)-4-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;(4S,5R)-3-[[3-[5-(4-acetyl-2-methylphenyl)-2-methoxy-3-pyridinyl]-6-(3-fluoroazetidin-1-yl)-2-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;tert-butyl 4-[5-[6-(3-fluoroazetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoate

(4S,5R)-3-[[5-[5-(4-acetyl-2,6-dimethylphenyl)-2-methoxy-3-pyridinyl]-2-(3,3-difluoroazetidin-1-yl)-4-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;(4S,5R)-3-[[3-[5-(4-acetyl-2-methylphenyl)-2-methoxy-3-pyridinyl]-6-(3-fluoroazetidin-1-yl)-2-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;tert-butyl 4-[5-[6-(3-fluoroazetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoate (PubChem CID 158836371) has the molecular formula C₁₁₂H₁₀₉F₁₃N₁₂O₁₃ and a molecular weight of 2078.15 g/mol. Its IUPAC name is (4S,5R)-3-[[5-[5-(4-acetyl-2,6-dimethylphenyl)-2-methoxy-3-pyridinyl]-2-(3,3-difluoroazetidin-1-yl)-4-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;(4S,5R)-3-[[3-[5-(4-acetyl-2-methylphenyl)-2-methoxy-3-pyridinyl]-6-(3-fluoroazetidin-1-yl)-2-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;tert-butyl 4-[5-[6-(3-fluoroazetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoate.

Molecular Properties

• Compound Name: (4S,5R)-3-[[5-[5-(4-acetyl-2,6-dimethylphenyl)-2-methoxy-3-pyridinyl]-2-(3,3-difluoroazetidin-1-yl)-4-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;(4S,5R)-3-[[3-[5-(4-acetyl-2-methylphenyl)-2-methoxy-3-pyridinyl]-6-(3-fluoroazetidin-1-yl)-2-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;tert-butyl 4-[5-[6-(3-fluoroazetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoate
• PubChem CID: 158836371
• Molecular Formula: C₁₁₂H₁₀₉F₁₃N₁₂O₁₃
• Molecular Weight: 2078.15 g/mol
• Exact Mass: 2076.80
• IUPAC Name: (4S,5R)-3-[[5-[5-(4-acetyl-2,6-dimethylphenyl)-2-methoxy-3-pyridinyl]-2-(3,3-difluoroazetidin-1-yl)-4-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;(4S,5R)-3-[[3-[5-(4-acetyl-2-methylphenyl)-2-methoxy-3-pyridinyl]-6-(3-fluoroazetidin-1-yl)-2-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;tert-butyl 4-[5-[6-(3-fluoroazetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoate
• SMILES: COc1ncc(-c2c(C)cc(C(C)=O)cc2C)cc1-c1cnc(N2CC(F)(F)C2)cc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C.COc1ncc(-c2ccc(C(=O)OC(C)(C)C)cc2C)cc1-c1ccc(N2CC(F)C2)nc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C.COc1ncc(-c2ccc(C(C)=O)cc2C)cc1-c1ccc(N2CC(F)C2)nc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C
• InChI: InChI=1S/C39H40F4N4O5.C37H35F5N4O4.C36H34F4N4O4/c1-21-12-25(15-27(13-21)39(41,42)43)34-23(3)47(37(49)51-34)20-32-30(10-11-33(45-32)46-18-28(40)19-46)31-16-26(17-44-35(31)50-7)29-9-8-24(14-22(29)2)36(48)52-38(4,5)6;1-19-7-25(11-28(8-19)37(40,41)42)33-22(4)46(35(48)50-33)16-27-13-31(45-17-36(38,39)18-45)43-15-30(27)29-12-26(14-44-34(29)49-6)32-20(2)9-24(23(5)47)10-21(32)3;1-19-10-24(13-26(11-19)36(38,39)40)33-21(3)44(35(46)48-33)18-31-29(8-9-32(42-31)43-16-27(37)17-43)30-14-25(15-41-34(30)47-5)28-7-6-23(22(4)45)12-20(28)2/h8-17,23,28,34H,18-20H2,1-7H3;7-15,22,33H,16-18H2,1-6H3;6-15,21,27,33H,16-18H2,1-5H3/t23-,34-;22-,33-;21-,33-/m000/s1
• InChIKey: IXROJQIUUIDJRO-GTAFVWNOSA-N
• XLogP: 25.05
• TPSA: 263.81 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 24
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2078.15
LogP ≤ 5	25.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-[[5-[5-(4-acetyl-2,6-dimethylphenyl)-2-methoxy-3-pyridinyl]-2-(3,3-difluoroazetidin-1-yl)-4-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;(4S,5R)-3-[[3-[5-(4-acetyl-2-methylphenyl)-2-methoxy-3-pyridinyl]-6-(3-fluoroazetidin-1-yl)-2-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;tert-butyl 4-[5-[6-(3-fluoroazetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoate?

The IUPAC name of (4S,5R)-3-[[5-[5-(4-acetyl-2,6-dimethylphenyl)-2-methoxy-3-pyridinyl]-2-(3,3-difluoroazetidin-1-yl)-4-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;(4S,5R)-3-[[3-[5-(4-acetyl-2-methylphenyl)-2-methoxy-3-pyridinyl]-6-(3-fluoroazetidin-1-yl)-2-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;tert-butyl 4-[5-[6-(3-fluoroazetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoate (CID 158836371) is (4S,5R)-3-[[5-[5-(4-acetyl-2,6-dimethylphenyl)-2-methoxy-3-pyridinyl]-2-(3,3-difluoroazetidin-1-yl)-4-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;(4S,5R)-3-[[3-[5-(4-acetyl-2-methylphenyl)-2-methoxy-3-pyridinyl]-6-(3-fluoroazetidin-1-yl)-2-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;tert-butyl 4-[5-[6-(3-fluoroazetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoate.

What is the SMILES notation for (4S,5R)-3-[[5-[5-(4-acetyl-2,6-dimethylphenyl)-2-methoxy-3-pyridinyl]-2-(3,3-difluoroazetidin-1-yl)-4-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;(4S,5R)-3-[[3-[5-(4-acetyl-2-methylphenyl)-2-methoxy-3-pyridinyl]-6-(3-fluoroazetidin-1-yl)-2-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;tert-butyl 4-[5-[6-(3-fluoroazetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoate?

The canonical SMILES for (4S,5R)-3-[[5-[5-(4-acetyl-2,6-dimethylphenyl)-2-methoxy-3-pyridinyl]-2-(3,3-difluoroazetidin-1-yl)-4-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;(4S,5R)-3-[[3-[5-(4-acetyl-2-methylphenyl)-2-methoxy-3-pyridinyl]-6-(3-fluoroazetidin-1-yl)-2-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;tert-butyl 4-[5-[6-(3-fluoroazetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoate is COc1ncc(-c2c(C)cc(C(C)=O)cc2C)cc1-c1cnc(N2CC(F)(F)C2)cc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C.COc1ncc(-c2ccc(C(=O)OC(C)(C)C)cc2C)cc1-c1ccc(N2CC(F)C2)nc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C.COc1ncc(-c2ccc(C(C)=O)cc2C)cc1-c1ccc(N2CC(F)C2)nc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C.

What is the InChIKey of (4S,5R)-3-[[5-[5-(4-acetyl-2,6-dimethylphenyl)-2-methoxy-3-pyridinyl]-2-(3,3-difluoroazetidin-1-yl)-4-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;(4S,5R)-3-[[3-[5-(4-acetyl-2-methylphenyl)-2-methoxy-3-pyridinyl]-6-(3-fluoroazetidin-1-yl)-2-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;tert-butyl 4-[5-[6-(3-fluoroazetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoate?

The InChIKey is IXROJQIUUIDJRO-GTAFVWNOSA-N. The full InChI is InChI=1S/C39H40F4N4O5.C37H35F5N4O4.C36H34F4N4O4/c1-21-12-25(15-27(13-21)39(41,42)43)34-23(3)47(37(49)51-34)20-32-30(10-11-33(45-32)46-18-28(40)19-46)31-16-26(17-44-35(31)50-7)29-9-8-24(14-22(29)2)36(48)52-38(4,5)6;1-19-7-25(11-28(8-19)37(40,41)42)33-22(4)46(35(48)50-33)16-27-13-31(45-17-36(38,39)18-45)43-15-30(27)29-12-26(14-44-34(29)49-6)32-20(2)9-24(23(5)47)10-21(32)3;1-19-10-24(13-26(11-19)36(38,39)40)33-21(3)44(35(46)48-33)18-31-29(8-9-32(42-31)43-16-27(37)17-43)30-14-25(15-41-34(30)47-5)28-7-6-23(22(4)45)12-20(28)2/h8-17,23,28,34H,18-20H2,1-7H3;7-15,22,33H,16-18H2,1-6H3;6-15,21,27,33H,16-18H2,1-5H3/t23-,34-;22-,33-;21-,33-/m000/s1.

What are the key properties of (4S,5R)-3-[[5-[5-(4-acetyl-2,6-dimethylphenyl)-2-methoxy-3-pyridinyl]-2-(3,3-difluoroazetidin-1-yl)-4-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;(4S,5R)-3-[[3-[5-(4-acetyl-2-methylphenyl)-2-methoxy-3-pyridinyl]-6-(3-fluoroazetidin-1-yl)-2-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;tert-butyl 4-[5-[6-(3-fluoroazetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoate?

(4S,5R)-3-[[5-[5-(4-acetyl-2,6-dimethylphenyl)-2-methoxy-3-pyridinyl]-2-(3,3-difluoroazetidin-1-yl)-4-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;(4S,5R)-3-[[3-[5-(4-acetyl-2-methylphenyl)-2-methoxy-3-pyridinyl]-6-(3-fluoroazetidin-1-yl)-2-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;tert-butyl 4-[5-[6-(3-fluoroazetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoate has a molecular weight of 2078.15 g/mol, XLogP of 25.05, 24 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-3-[[5-[5-(4-acetyl-2,6-dimethylphenyl)-2-methoxy-3-pyridinyl]-2-(3,3-difluoroazetidin-1-yl)-4-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;(4S,5R)-3-[[3-[5-(4-acetyl-2-methylphenyl)-2-methoxy-3-pyridinyl]-6-(3-fluoroazetidin-1-yl)-2-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;tert-butyl 4-[5-[6-(3-fluoroazetidin-1-yl)-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-6-methoxy-3-pyridinyl]-3-methylbenzoate is sourced from PubChem (CID 158836371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158836371 — identifiers, structure, computed properties (public domain)

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