(4S,5R)-N-[[2-(1,1-difluoroethyl)phenyl]methyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide;(4S,5R)-5-(3,5-dimethylphenyl)-4-(hydroxymethyl)-3-(3-quinolin-8-ylpropanoyl)-1,3-oxazolidin-2-one;(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(2-methoxyphenyl)methyl]-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide;(4S,5R)-4-(hydroxymethyl)-3-(3-isoquinolin-4-ylpropanoyl)-5-(3-methoxy-5-methylphenyl)-1,3-oxazolidin-2-one

C89H84F10N8O16 — CID 163658927

About (4S,5R)-N-[[2-(1,1-difluoroethyl)phenyl]methyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide;(4S,5R)-5-(3,5-dimethylphenyl)-4-(hydroxymethyl)-3-(3-quinolin-8-ylpropanoyl)-1,3-oxazolidin-2-one;(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(2-methoxyphenyl)methyl]-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide;(4S,5R)-4-(hydroxymethyl)-3-(3-isoquinolin-4-ylpropanoyl)-5-(3-methoxy-5-methylphenyl)-1,3-oxazolidin-2-one

(4S,5R)-N-[[2-(1,1-difluoroethyl)phenyl]methyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide;(4S,5R)-5-(3,5-dimethylphenyl)-4-(hydroxymethyl)-3-(3-quinolin-8-ylpropanoyl)-1,3-oxazolidin-2-one;(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(2-methoxyphenyl)methyl]-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide;(4S,5R)-4-(hydroxymethyl)-3-(3-isoquinolin-4-ylpropanoyl)-5-(3-methoxy-5-methylphenyl)-1,3-oxazolidin-2-one (PubChem CID 163658927) has the molecular formula C89H84F10N8O16 and a molecular weight of 1711.67 g/mol. Its IUPAC name is (4S,5R)-N-[[2-(1,1-difluoroethyl)phenyl]methyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide;(4S,5R)-5-(3,5-dimethylphenyl)-4-(hydroxymethyl)-3-(3-quinolin-8-ylpropanoyl)-1,3-oxazolidin-2-one;(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(2-methoxyphenyl)methyl]-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide;(4S,5R)-4-(hydroxymethyl)-3-(3-isoquinolin-4-ylpropanoyl)-5-(3-methoxy-5-methylphenyl)-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S,5R)-N-[[2-(1,1-difluoroethyl)phenyl]methyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide;(4S,5R)-5-(3,5-dimethylphenyl)-4-(hydroxymethyl)-3-(3-quinolin-8-ylpropanoyl)-1,3-oxazolidin-2-one;(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(2-methoxyphenyl)methyl]-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide;(4S,5R)-4-(hydroxymethyl)-3-(3-isoquinolin-4-ylpropanoyl)-5-(3-methoxy-5-methylphenyl)-1,3-oxazolidin-2-one
• PubChem CID: 163658927
• Molecular Formula: C89H84F10N8O16
• Molecular Weight: 1711.67 g/mol
• Exact Mass: 1710.58
• IUPAC Name: (4S,5R)-N-[[2-(1,1-difluoroethyl)phenyl]methyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide;(4S,5R)-5-(3,5-dimethylphenyl)-4-(hydroxymethyl)-3-(3-quinolin-8-ylpropanoyl)-1,3-oxazolidin-2-one;(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(2-methoxyphenyl)methyl]-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide;(4S,5R)-4-(hydroxymethyl)-3-(3-isoquinolin-4-ylpropanoyl)-5-(3-methoxy-5-methylphenyl)-1,3-oxazolidin-2-one
• SMILES: COc1cc(C)cc([C@H]2OC(=O)N(C(=O)CCc3cncc4ccccc34)[C@H]2CO)c1.COc1ccccc1CNC(=O)N1C(=O)O[C@H](c2cc(F)cc(C(F)(F)F)c2)[C@@H]1C.C[C@H]1[C@@H](c2cc(F)cc(C(F)(F)F)c2)OC(=O)N1C(=O)NCc1ccccc1C(C)(F)F.Cc1cc(C)cc([C@H]2OC(=O)N(C(=O)CCc3cccc4cccnc34)[C@H]2CO)c1
• InChI: InChI=1S/C24H24N2O5.C24H24N2O4.C21H18F6N2O3.C20H18F4N2O4/c1-15-9-18(11-19(10-15)30-2)23-21(14-27)26(24(29)31-23)22(28)8-7-17-13-25-12-16-5-3-4-6-20(16)17;1-15-11-16(2)13-19(12-15)23-20(14-27)26(24(29)30-23)21(28)9-8-18-6-3-5-17-7-4-10-25-22(17)18;1-11-17(13-7-14(21(25,26)27)9-15(22)8-13)32-19(31)29(11)18(30)28-10-12-5-3-4-6-16(12)20(2,23)24;1-11-17(13-7-14(20(22,23)24)9-15(21)8-13)30-19(28)26(11)18(27)25-10-12-5-3-4-6-16(12)29-2/h3-6,9-13,21,23,27H,7-8,14H2,1-2H3;3-7,10-13,20,23,27H,8-9,14H2,1-2H3;3-9,11,17H,10H2,1-2H3,(H,28,30);3-9,11,17H,10H2,1-2H3,(H,25,27)/t21-,23+;20-,23+;2*11-,17-/m0000/s1
• InChIKey: ISRRKVCLZPMDJW-FYTJKXFGSA-N
• XLogP: 17.82
• TPSA: 295.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1711.67
LogP ≤ 5	17.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-N-[[2-(1,1-difluoroethyl)phenyl]methyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide;(4S,5R)-5-(3,5-dimethylphenyl)-4-(hydroxymethyl)-3-(3-quinolin-8-ylpropanoyl)-1,3-oxazolidin-2-one;(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(2-methoxyphenyl)methyl]-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide;(4S,5R)-4-(hydroxymethyl)-3-(3-isoquinolin-4-ylpropanoyl)-5-(3-methoxy-5-methylphenyl)-1,3-oxazolidin-2-one?

The IUPAC name of (4S,5R)-N-[[2-(1,1-difluoroethyl)phenyl]methyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide;(4S,5R)-5-(3,5-dimethylphenyl)-4-(hydroxymethyl)-3-(3-quinolin-8-ylpropanoyl)-1,3-oxazolidin-2-one;(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(2-methoxyphenyl)methyl]-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide;(4S,5R)-4-(hydroxymethyl)-3-(3-isoquinolin-4-ylpropanoyl)-5-(3-methoxy-5-methylphenyl)-1,3-oxazolidin-2-one (CID 163658927) is (4S,5R)-N-[[2-(1,1-difluoroethyl)phenyl]methyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide;(4S,5R)-5-(3,5-dimethylphenyl)-4-(hydroxymethyl)-3-(3-quinolin-8-ylpropanoyl)-1,3-oxazolidin-2-one;(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(2-methoxyphenyl)methyl]-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide;(4S,5R)-4-(hydroxymethyl)-3-(3-isoquinolin-4-ylpropanoyl)-5-(3-methoxy-5-methylphenyl)-1,3-oxazolidin-2-one.

What is the SMILES notation for (4S,5R)-N-[[2-(1,1-difluoroethyl)phenyl]methyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide;(4S,5R)-5-(3,5-dimethylphenyl)-4-(hydroxymethyl)-3-(3-quinolin-8-ylpropanoyl)-1,3-oxazolidin-2-one;(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(2-methoxyphenyl)methyl]-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide;(4S,5R)-4-(hydroxymethyl)-3-(3-isoquinolin-4-ylpropanoyl)-5-(3-methoxy-5-methylphenyl)-1,3-oxazolidin-2-one?

The canonical SMILES for (4S,5R)-N-[[2-(1,1-difluoroethyl)phenyl]methyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide;(4S,5R)-5-(3,5-dimethylphenyl)-4-(hydroxymethyl)-3-(3-quinolin-8-ylpropanoyl)-1,3-oxazolidin-2-one;(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(2-methoxyphenyl)methyl]-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide;(4S,5R)-4-(hydroxymethyl)-3-(3-isoquinolin-4-ylpropanoyl)-5-(3-methoxy-5-methylphenyl)-1,3-oxazolidin-2-one is COc1cc(C)cc([C@H]2OC(=O)N(C(=O)CCc3cncc4ccccc34)[C@H]2CO)c1.COc1ccccc1CNC(=O)N1C(=O)O[C@H](c2cc(F)cc(C(F)(F)F)c2)[C@@H]1C.C[C@H]1[C@@H](c2cc(F)cc(C(F)(F)F)c2)OC(=O)N1C(=O)NCc1ccccc1C(C)(F)F.Cc1cc(C)cc([C@H]2OC(=O)N(C(=O)CCc3cccc4cccnc34)[C@H]2CO)c1.

What is the InChIKey of (4S,5R)-N-[[2-(1,1-difluoroethyl)phenyl]methyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide;(4S,5R)-5-(3,5-dimethylphenyl)-4-(hydroxymethyl)-3-(3-quinolin-8-ylpropanoyl)-1,3-oxazolidin-2-one;(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(2-methoxyphenyl)methyl]-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide;(4S,5R)-4-(hydroxymethyl)-3-(3-isoquinolin-4-ylpropanoyl)-5-(3-methoxy-5-methylphenyl)-1,3-oxazolidin-2-one?

The InChIKey is ISRRKVCLZPMDJW-FYTJKXFGSA-N. The full InChI is InChI=1S/C24H24N2O5.C24H24N2O4.C21H18F6N2O3.C20H18F4N2O4/c1-15-9-18(11-19(10-15)30-2)23-21(14-27)26(24(29)31-23)22(28)8-7-17-13-25-12-16-5-3-4-6-20(16)17;1-15-11-16(2)13-19(12-15)23-20(14-27)26(24(29)30-23)21(28)9-8-18-6-3-5-17-7-4-10-25-22(17)18;1-11-17(13-7-14(21(25,26)27)9-15(22)8-13)32-19(31)29(11)18(30)28-10-12-5-3-4-6-16(12)20(2,23)24;1-11-17(13-7-14(20(22,23)24)9-15(21)8-13)30-19(28)26(11)18(27)25-10-12-5-3-4-6-16(12)29-2/h3-6,9-13,21,23,27H,7-8,14H2,1-2H3;3-7,10-13,20,23,27H,8-9,14H2,1-2H3;3-9,11,17H,10H2,1-2H3,(H,28,30);3-9,11,17H,10H2,1-2H3,(H,25,27)/t21-,23+;20-,23+;2*11-,17-/m0000/s1.

What are the key properties of (4S,5R)-N-[[2-(1,1-difluoroethyl)phenyl]methyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide;(4S,5R)-5-(3,5-dimethylphenyl)-4-(hydroxymethyl)-3-(3-quinolin-8-ylpropanoyl)-1,3-oxazolidin-2-one;(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(2-methoxyphenyl)methyl]-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide;(4S,5R)-4-(hydroxymethyl)-3-(3-isoquinolin-4-ylpropanoyl)-5-(3-methoxy-5-methylphenyl)-1,3-oxazolidin-2-one?

(4S,5R)-N-[[2-(1,1-difluoroethyl)phenyl]methyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide;(4S,5R)-5-(3,5-dimethylphenyl)-4-(hydroxymethyl)-3-(3-quinolin-8-ylpropanoyl)-1,3-oxazolidin-2-one;(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(2-methoxyphenyl)methyl]-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide;(4S,5R)-4-(hydroxymethyl)-3-(3-isoquinolin-4-ylpropanoyl)-5-(3-methoxy-5-methylphenyl)-1,3-oxazolidin-2-one has a molecular weight of 1711.67 g/mol, XLogP of 17.82, 19 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-N-[[2-(1,1-difluoroethyl)phenyl]methyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide;(4S,5R)-5-(3,5-dimethylphenyl)-4-(hydroxymethyl)-3-(3-quinolin-8-ylpropanoyl)-1,3-oxazolidin-2-one;(4S,5R)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[(2-methoxyphenyl)methyl]-4-methyl-2-oxo-1,3-oxazolidine-3-carboxamide;(4S,5R)-4-(hydroxymethyl)-3-(3-isoquinolin-4-ylpropanoyl)-5-(3-methoxy-5-methylphenyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 163658927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).