(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-nitrophenyl]methyl]-4-methyl-1,3-oxazolidin-2-one

C29H25F7N2O5 — CID 11527347

About (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-nitrophenyl]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-nitrophenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 11527347) has the molecular formula C29H25F7N2O5 and a molecular weight of 614.51 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-nitrophenyl]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-nitrophenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
• PubChem CID: 11527347
• Molecular Formula: C29H25F7N2O5
• Molecular Weight: 614.51 g/mol
• Exact Mass: 614.17
• IUPAC Name: (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-nitrophenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
• SMILES: COc1cc(F)c(C(C)C)cc1-c1ccc([N+](=O)[O-])cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
• InChI: InChI=1S/C29H25F7N2O5/c1-14(2)22-11-23(25(42-4)12-24(22)30)21-6-5-20(38(40)41)9-17(21)13-37-15(3)26(43-27(37)39)16-7-18(28(31,32)33)10-19(8-16)29(34,35)36/h5-12,14-15,26H,13H2,1-4H3/t15-,26-/m0/s1
• InChIKey: OMIHINILCCDSPU-HAWMADMCSA-N
• XLogP: 8.65
• TPSA: 81.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.51
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-nitrophenyl]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-nitrophenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (CID 11527347) is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-nitrophenyl]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-nitrophenyl]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-nitrophenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is COc1cc(F)c(C(C)C)cc1-c1ccc([N+](=O)[O-])cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C.

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

The InChIKey is OMIHINILCCDSPU-HAWMADMCSA-N. The full InChI is InChI=1S/C29H25F7N2O5/c1-14(2)22-11-23(25(42-4)12-24(22)30)21-6-5-20(38(40)41)9-17(21)13-37-15(3)26(43-27(37)39)16-7-18(28(31,32)33)10-19(8-16)29(34,35)36/h5-12,14-15,26H,13H2,1-4H3/t15-,26-/m0/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-nitrophenyl]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-nitrophenyl]methyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 614.51 g/mol, XLogP of 8.65, 7 rotatable bonds, 0 hydrogen bond donors, and 5 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-nitrophenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 11527347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).