(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-isocyanophenyl]methyl]-4-methyl-1,3-oxazolidin-2-one;(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one;(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methylsulfanylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one;(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methylsulfonylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one

C120H109F28N5O14S2 — CID 161201872

About (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-isocyanophenyl]methyl]-4-methyl-1,3-oxazolidin-2-one;(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one;(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methylsulfanylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one;(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methylsulfonylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-isocyanophenyl]methyl]-4-methyl-1,3-oxazolidin-2-one;(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one;(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methylsulfanylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one;(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methylsulfonylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 161201872) has the molecular formula C120H109F28N5O14S2 and a molecular weight of 2441.29 g/mol. Its IUPAC name is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-isocyanophenyl]methyl]-4-methyl-1,3-oxazolidin-2-one;(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one;(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methylsulfanylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one;(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methylsulfonylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-isocyanophenyl]methyl]-4-methyl-1,3-oxazolidin-2-one;(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one;(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methylsulfanylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one;(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methylsulfonylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
• PubChem CID: 161201872
• Molecular Formula: C120H109F28N5O14S2
• Molecular Weight: 2441.29 g/mol
• Exact Mass: 2439.70
• IUPAC Name: (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-isocyanophenyl]methyl]-4-methyl-1,3-oxazolidin-2-one;(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one;(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methylsulfanylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one;(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methylsulfonylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
• SMILES: COc1cc(F)c(C(C)C)cc1-c1ccc(C)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C.COc1cc(F)c(C(C)C)cc1-c1ccc(S(C)(=O)=O)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C.COc1cc(F)c(C(C)C)cc1-c1ccc(SC)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C.[C-]#[N+]c1ccc(-c2cc(C(C)C)c(F)cc2OC)c(CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)c1
• InChI: InChI=1S/C30H25F7N2O3.C30H28F7NO5S.C30H28F7NO3S.C30H28F7NO3/c1-15(2)23-12-24(26(41-5)13-25(23)31)22-7-6-21(38-4)10-18(22)14-39-16(3)27(42-28(39)40)17-8-19(29(32,33)34)11-20(9-17)30(35,36)37;1-15(2)23-12-24(26(42-4)13-25(23)31)22-7-6-21(44(5,40)41)10-18(22)14-38-16(3)27(43-28(38)39)17-8-19(29(32,33)34)11-20(9-17)30(35,36)37;1-15(2)23-12-24(26(40-4)13-25(23)31)22-7-6-21(42-5)10-18(22)14-38-16(3)27(41-28(38)39)17-8-19(29(32,33)34)11-20(9-17)30(35,36)37;1-15(2)23-12-24(26(40-5)13-25(23)31)22-7-6-16(3)8-19(22)14-38-17(4)27(41-28(38)39)18-9-20(29(32,33)34)11-21(10-18)30(35,36)37/h6-13,15-16,27H,14H2,1-3,5H3;6-13,15-16,27H,14H2,1-5H3;6-13,15-16,27H,14H2,1-5H3;6-13,15,17,27H,14H2,1-5H3/t3*16-,27-;17-,27-/m0000/s1
• InChIKey: UVBVTQNJLDZEMC-UKEKVBJBSA-N
• XLogP: 35.96
• TPSA: 193.58 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 26
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2441.29
LogP ≤ 5	35.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-isocyanophenyl]methyl]-4-methyl-1,3-oxazolidin-2-one;(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one;(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methylsulfanylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one;(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methylsulfonylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?

The IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-isocyanophenyl]methyl]-4-methyl-1,3-oxazolidin-2-one;(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one;(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methylsulfanylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one;(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methylsulfonylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (CID 161201872) is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-isocyanophenyl]methyl]-4-methyl-1,3-oxazolidin-2-one;(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one;(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methylsulfanylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one;(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methylsulfonylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one.

What is the SMILES notation for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-isocyanophenyl]methyl]-4-methyl-1,3-oxazolidin-2-one;(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one;(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methylsulfanylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one;(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methylsulfonylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?

The canonical SMILES for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-isocyanophenyl]methyl]-4-methyl-1,3-oxazolidin-2-one;(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one;(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methylsulfanylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one;(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methylsulfonylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is COc1cc(F)c(C(C)C)cc1-c1ccc(C)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C.COc1cc(F)c(C(C)C)cc1-c1ccc(S(C)(=O)=O)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C.COc1cc(F)c(C(C)C)cc1-c1ccc(SC)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C.[C-]#[N+]c1ccc(-c2cc(C(C)C)c(F)cc2OC)c(CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)c1.

What is the InChIKey of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-isocyanophenyl]methyl]-4-methyl-1,3-oxazolidin-2-one;(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one;(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methylsulfanylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one;(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methylsulfonylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?

The InChIKey is UVBVTQNJLDZEMC-UKEKVBJBSA-N. The full InChI is InChI=1S/C30H25F7N2O3.C30H28F7NO5S.C30H28F7NO3S.C30H28F7NO3/c1-15(2)23-12-24(26(41-5)13-25(23)31)22-7-6-21(38-4)10-18(22)14-39-16(3)27(42-28(39)40)17-8-19(29(32,33)34)11-20(9-17)30(35,36)37;1-15(2)23-12-24(26(42-4)13-25(23)31)22-7-6-21(44(5,40)41)10-18(22)14-38-16(3)27(43-28(38)39)17-8-19(29(32,33)34)11-20(9-17)30(35,36)37;1-15(2)23-12-24(26(40-4)13-25(23)31)22-7-6-21(42-5)10-18(22)14-38-16(3)27(41-28(38)39)17-8-19(29(32,33)34)11-20(9-17)30(35,36)37;1-15(2)23-12-24(26(40-5)13-25(23)31)22-7-6-16(3)8-19(22)14-38-17(4)27(41-28(38)39)18-9-20(29(32,33)34)11-21(10-18)30(35,36)37/h6-13,15-16,27H,14H2,1-3,5H3;6-13,15-16,27H,14H2,1-5H3;6-13,15-16,27H,14H2,1-5H3;6-13,15,17,27H,14H2,1-5H3/t3*16-,27-;17-,27-/m0000/s1.

What are the key properties of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-isocyanophenyl]methyl]-4-methyl-1,3-oxazolidin-2-one;(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one;(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methylsulfanylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one;(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methylsulfonylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-isocyanophenyl]methyl]-4-methyl-1,3-oxazolidin-2-one;(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one;(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methylsulfanylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one;(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methylsulfonylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 2441.29 g/mol, XLogP of 35.96, 26 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-isocyanophenyl]methyl]-4-methyl-1,3-oxazolidin-2-one;(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one;(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methylsulfanylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one;(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-methylsulfonylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 161201872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).