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

C29H25BrF7NO3 — CID 87121657

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

(4R,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-bromo-2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 87121657) has the molecular formula C29H25BrF7NO3 and a molecular weight of 648.41 g/mol. Its IUPAC name is (4R,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-bromo-2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4R,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-bromo-2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
• PubChem CID: 87121657
• Molecular Formula: C29H25BrF7NO3
• Molecular Weight: 648.41 g/mol
• Exact Mass: 647.09
• IUPAC Name: (4R,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-bromo-2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
• SMILES: COc1cc(F)c(C(C)C)cc1-c1ccc(Br)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1C
• InChI: InChI=1S/C29H25BrF7NO3/c1-14(2)22-11-23(25(40-4)12-24(22)31)21-6-5-20(30)9-17(21)13-38-15(3)26(41-27(38)39)16-7-18(28(32,33)34)10-19(8-16)29(35,36)37/h5-12,14-15,26H,13H2,1-4H3/t15-,26+/m1/s1
• InChIKey: YUFSSHWLPYHYJD-WZQKQDCOSA-N
• XLogP: 9.51
• TPSA: 38.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.41
LogP ≤ 5	9.51
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]-3-[[5-bromo-2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?

The IUPAC name of (4R,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-bromo-2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (CID 87121657) is (4R,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-bromo-2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one.

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

The canonical SMILES for (4R,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-bromo-2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is COc1cc(F)c(C(C)C)cc1-c1ccc(Br)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1C.

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

The InChIKey is YUFSSHWLPYHYJD-WZQKQDCOSA-N. The full InChI is InChI=1S/C29H25BrF7NO3/c1-14(2)22-11-23(25(40-4)12-24(22)31)21-6-5-20(30)9-17(21)13-38-15(3)26(41-27(38)39)16-7-18(28(32,33)34)10-19(8-16)29(35,36)37/h5-12,14-15,26H,13H2,1-4H3/t15-,26+/m1/s1.

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

(4R,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-bromo-2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 648.41 g/mol, XLogP of 9.51, 6 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]-3-[[5-bromo-2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 87121657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).