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

C30H25F7N2O3 — CID 11706999

About 3-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)benzonitrile

3-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)benzonitrile (PubChem CID 11706999) has the molecular formula C30H25F7N2O3 and a molecular weight of 594.53 g/mol. Its IUPAC name is 3-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)benzonitrile.

Molecular Properties

• Compound Name: 3-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)benzonitrile
• PubChem CID: 11706999
• Molecular Formula: C30H25F7N2O3
• Molecular Weight: 594.53 g/mol
• Exact Mass: 594.18
• IUPAC Name: 3-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)benzonitrile
• SMILES: COc1cc(F)c(C(C)C)cc1-c1ccc(C#N)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
• InChI: InChI=1S/C30H25F7N2O3/c1-15(2)23-11-24(26(41-4)12-25(23)31)22-6-5-17(13-38)7-19(22)14-39-16(3)27(42-28(39)40)18-8-20(29(32,33)34)10-21(9-18)30(35,36)37/h5-12,15-16,27H,14H2,1-4H3/t16-,27-/m0/s1
• InChIKey: POUKHOTXSSSBQK-OQRWROFFSA-N
• XLogP: 8.62
• TPSA: 62.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.53
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)benzonitrile (CID 11706999) is 3-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)benzonitrile.

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

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

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

The InChIKey is POUKHOTXSSSBQK-OQRWROFFSA-N. The full InChI is InChI=1S/C30H25F7N2O3/c1-15(2)23-11-24(26(41-4)12-25(23)31)22-6-5-17(13-38)7-19(22)14-39-16(3)27(42-28(39)40)18-8-20(29(32,33)34)10-21(9-18)30(35,36)37/h5-12,15-16,27H,14H2,1-4H3/t16-,27-/m0/s1.

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

3-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)benzonitrile has a molecular weight of 594.53 g/mol, XLogP of 8.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)benzonitrile is sourced from PubChem (CID 11706999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).