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

C29H26F7NO2 — CID 59135160

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

(4S,5R)-3-[[2-(4-fluoro-3-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one (PubChem CID 59135160) has the molecular formula C29H26F7NO2 and a molecular weight of 553.52 g/mol. Its IUPAC name is (4S,5R)-3-[[2-(4-fluoro-3-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S,5R)-3-[[2-(4-fluoro-3-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
• PubChem CID: 59135160
• Molecular Formula: C29H26F7NO2
• Molecular Weight: 553.52 g/mol
• Exact Mass: 553.19
• IUPAC Name: (4S,5R)-3-[[2-(4-fluoro-3-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
• SMILES: Cc1cc([C@H]2OC(=O)N(Cc3cc(C(F)(F)F)ccc3-c3ccc(F)c(C(C)C)c3)[C@H]2C)cc(C(F)(F)F)c1
• InChI: InChI=1S/C29H26F7NO2/c1-15(2)24-13-18(5-8-25(24)30)23-7-6-21(28(31,32)33)12-20(23)14-37-17(4)26(39-27(37)38)19-9-16(3)10-22(11-19)29(34,35)36/h5-13,15,17,26H,14H2,1-4H3/t17-,26-/m0/s1
• InChIKey: CKJKCYJGLYTESI-QLXKLKPCSA-N
• XLogP: 9.04
• TPSA: 29.54 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.52
LogP ≤ 5	9.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of (4S,5R)-3-[[2-(4-fluoro-3-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one (CID 59135160) is (4S,5R)-3-[[2-(4-fluoro-3-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one.

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

The canonical SMILES for (4S,5R)-3-[[2-(4-fluoro-3-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one is Cc1cc([C@H]2OC(=O)N(Cc3cc(C(F)(F)F)ccc3-c3ccc(F)c(C(C)C)c3)[C@H]2C)cc(C(F)(F)F)c1.

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

The InChIKey is CKJKCYJGLYTESI-QLXKLKPCSA-N. The full InChI is InChI=1S/C29H26F7NO2/c1-15(2)24-13-18(5-8-25(24)30)23-7-6-21(28(31,32)33)12-20(23)14-37-17(4)26(39-27(37)38)19-9-16(3)10-22(11-19)29(34,35)36/h5-13,15,17,26H,14H2,1-4H3/t17-,26-/m0/s1.

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

(4S,5R)-3-[[2-(4-fluoro-3-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one has a molecular weight of 553.52 g/mol, XLogP of 9.04, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-3-[[2-(4-fluoro-3-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 59135160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).