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

C31H28F9NO3 — CID 56670390

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

(4R,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-ethyl-3-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one (PubChem CID 56670390) has the molecular formula C31H28F9NO3 and a molecular weight of 633.55 g/mol. Its IUPAC name is (4R,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-ethyl-3-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4R,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-ethyl-3-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one
• PubChem CID: 56670390
• Molecular Formula: C31H28F9NO3
• Molecular Weight: 633.55 g/mol
• Exact Mass: 633.19
• IUPAC Name: (4R,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-ethyl-3-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one
• SMILES: CC[C@@H]1[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC(=O)N1Cc1cc(C(F)(F)F)ccc1-c1cc(C(C)C)ccc1OC
• InChI: InChI=1S/C31H28F9NO3/c1-5-25-27(18-10-21(30(35,36)37)14-22(11-18)31(38,39)40)44-28(42)41(25)15-19-12-20(29(32,33)34)7-8-23(19)24-13-17(16(2)3)6-9-26(24)43-4/h6-14,16,25,27H,5,15H2,1-4H3/t25-,27-/m1/s1
• InChIKey: QBYLRSBJWLYQGJ-XNMGPUDCSA-N
• XLogP: 10.01
• TPSA: 38.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.55
LogP ≤ 5	10.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (4R,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-ethyl-3-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one (CID 56670390) is (4R,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-ethyl-3-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one.

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

The canonical SMILES for (4R,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-ethyl-3-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one is CC[C@@H]1[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC(=O)N1Cc1cc(C(F)(F)F)ccc1-c1cc(C(C)C)ccc1OC.

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

The InChIKey is QBYLRSBJWLYQGJ-XNMGPUDCSA-N. The full InChI is InChI=1S/C31H28F9NO3/c1-5-25-27(18-10-21(30(35,36)37)14-22(11-18)31(38,39)40)44-28(42)41(25)15-19-12-20(29(32,33)34)7-8-23(19)24-13-17(16(2)3)6-9-26(24)43-4/h6-14,16,25,27H,5,15H2,1-4H3/t25-,27-/m1/s1.

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

(4R,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-ethyl-3-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one has a molecular weight of 633.55 g/mol, XLogP of 10.01, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-ethyl-3-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 56670390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).