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

C112H107F15N12O13 — CID 158813692

About (4S,5R)-3-[[3-[5-(4-acetyl-2,6-dimethylphenyl)-2-methoxy-3-pyridinyl]-6-(3,3-difluoroazetidin-1-yl)-2-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-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;tert-butyl 4-[5-[6-(3,3-difluoroazetidin-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-[[3-[5-(4-acetyl-2,6-dimethylphenyl)-2-methoxy-3-pyridinyl]-6-(3,3-difluoroazetidin-1-yl)-2-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-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;tert-butyl 4-[5-[6-(3,3-difluoroazetidin-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 158813692) has the molecular formula C112H107F15N12O13 and a molecular weight of 2114.13 g/mol. Its IUPAC name is (4S,5R)-3-[[3-[5-(4-acetyl-2,6-dimethylphenyl)-2-methoxy-3-pyridinyl]-6-(3,3-difluoroazetidin-1-yl)-2-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-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;tert-butyl 4-[5-[6-(3,3-difluoroazetidin-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-[[3-[5-(4-acetyl-2,6-dimethylphenyl)-2-methoxy-3-pyridinyl]-6-(3,3-difluoroazetidin-1-yl)-2-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-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;tert-butyl 4-[5-[6-(3,3-difluoroazetidin-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: 158813692
• Molecular Formula: C112H107F15N12O13
• Molecular Weight: 2114.13 g/mol
• Exact Mass: 2112.78
• IUPAC Name: (4S,5R)-3-[[3-[5-(4-acetyl-2,6-dimethylphenyl)-2-methoxy-3-pyridinyl]-6-(3,3-difluoroazetidin-1-yl)-2-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-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;tert-butyl 4-[5-[6-(3,3-difluoroazetidin-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-c1ccc(N2CC(F)(F)C2)nc1CN1C(=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)(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)(F)C2)nc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C
• InChI: InChI=1S/C39H39F5N4O5.C37H35F5N4O4.C36H33F5N4O4/c1-21-12-25(15-27(13-21)39(42,43)44)33-23(3)48(36(50)52-33)18-31-29(10-11-32(46-31)47-19-38(40,41)20-47)30-16-26(17-45-34(30)51-7)28-9-8-24(14-22(28)2)35(49)53-37(4,5)6;1-19-9-25(13-27(10-19)37(40,41)42)33-22(4)46(35(48)50-33)16-30-28(7-8-31(44-30)45-17-36(38,39)18-45)29-14-26(15-43-34(29)49-6)32-20(2)11-24(23(5)47)12-21(32)3;1-19-10-24(13-26(11-19)36(39,40)41)32-21(3)45(34(47)49-32)16-30-28(8-9-31(43-30)44-17-35(37,38)18-44)29-14-25(15-42-33(29)48-5)27-7-6-23(22(4)46)12-20(27)2/h8-17,23,33H,18-20H2,1-7H3;7-15,22,33H,16-18H2,1-6H3;6-15,21,32H,16-18H2,1-5H3/t23-,33-;22-,33-;21-,32-/m000/s1
• InChIKey: IUZRDCYDQIXYHS-UYSXOUISSA-N
• XLogP: 25.65
• TPSA: 263.81 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 24
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2114.13
LogP ≤ 5	25.65
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-[[3-[5-(4-acetyl-2,6-dimethylphenyl)-2-methoxy-3-pyridinyl]-6-(3,3-difluoroazetidin-1-yl)-2-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-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;tert-butyl 4-[5-[6-(3,3-difluoroazetidin-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-[[3-[5-(4-acetyl-2,6-dimethylphenyl)-2-methoxy-3-pyridinyl]-6-(3,3-difluoroazetidin-1-yl)-2-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-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;tert-butyl 4-[5-[6-(3,3-difluoroazetidin-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 158813692) is (4S,5R)-3-[[3-[5-(4-acetyl-2,6-dimethylphenyl)-2-methoxy-3-pyridinyl]-6-(3,3-difluoroazetidin-1-yl)-2-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-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;tert-butyl 4-[5-[6-(3,3-difluoroazetidin-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-[[3-[5-(4-acetyl-2,6-dimethylphenyl)-2-methoxy-3-pyridinyl]-6-(3,3-difluoroazetidin-1-yl)-2-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-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;tert-butyl 4-[5-[6-(3,3-difluoroazetidin-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-[[3-[5-(4-acetyl-2,6-dimethylphenyl)-2-methoxy-3-pyridinyl]-6-(3,3-difluoroazetidin-1-yl)-2-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-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;tert-butyl 4-[5-[6-(3,3-difluoroazetidin-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-c1ccc(N2CC(F)(F)C2)nc1CN1C(=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)(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)(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-[[3-[5-(4-acetyl-2,6-dimethylphenyl)-2-methoxy-3-pyridinyl]-6-(3,3-difluoroazetidin-1-yl)-2-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-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;tert-butyl 4-[5-[6-(3,3-difluoroazetidin-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 IUZRDCYDQIXYHS-UYSXOUISSA-N. The full InChI is InChI=1S/C39H39F5N4O5.C37H35F5N4O4.C36H33F5N4O4/c1-21-12-25(15-27(13-21)39(42,43)44)33-23(3)48(36(50)52-33)18-31-29(10-11-32(46-31)47-19-38(40,41)20-47)30-16-26(17-45-34(30)51-7)28-9-8-24(14-22(28)2)35(49)53-37(4,5)6;1-19-9-25(13-27(10-19)37(40,41)42)33-22(4)46(35(48)50-33)16-30-28(7-8-31(44-30)45-17-36(38,39)18-45)29-14-26(15-43-34(29)49-6)32-20(2)11-24(23(5)47)12-21(32)3;1-19-10-24(13-26(11-19)36(39,40)41)32-21(3)45(34(47)49-32)16-30-28(8-9-31(43-30)44-17-35(37,38)18-44)29-14-25(15-42-33(29)48-5)27-7-6-23(22(4)46)12-20(27)2/h8-17,23,33H,18-20H2,1-7H3;7-15,22,33H,16-18H2,1-6H3;6-15,21,32H,16-18H2,1-5H3/t23-,33-;22-,33-;21-,32-/m000/s1.

What are the key properties of (4S,5R)-3-[[3-[5-(4-acetyl-2,6-dimethylphenyl)-2-methoxy-3-pyridinyl]-6-(3,3-difluoroazetidin-1-yl)-2-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-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;tert-butyl 4-[5-[6-(3,3-difluoroazetidin-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-[[3-[5-(4-acetyl-2,6-dimethylphenyl)-2-methoxy-3-pyridinyl]-6-(3,3-difluoroazetidin-1-yl)-2-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-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;tert-butyl 4-[5-[6-(3,3-difluoroazetidin-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 2114.13 g/mol, XLogP of 25.65, 24 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-3-[[3-[5-(4-acetyl-2,6-dimethylphenyl)-2-methoxy-3-pyridinyl]-6-(3,3-difluoroazetidin-1-yl)-2-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-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;tert-butyl 4-[5-[6-(3,3-difluoroazetidin-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 158813692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).