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

C28H25F4N3O3 — CID 11685121

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

4-[(4S,5R)-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]pyridine-2-carbonitrile (PubChem CID 11685121) has the molecular formula C28H25F4N3O3 and a molecular weight of 527.52 g/mol. Its IUPAC name is 4-[(4S,5R)-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 4-[(4S,5R)-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]pyridine-2-carbonitrile
• PubChem CID: 11685121
• Molecular Formula: C28H25F4N3O3
• Molecular Weight: 527.52 g/mol
• Exact Mass: 527.18
• IUPAC Name: 4-[(4S,5R)-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]pyridine-2-carbonitrile
• SMILES: COc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2ccnc(C#N)c2)[C@@H]1C
• InChI: InChI=1S/C28H25F4N3O3/c1-15(2)22-11-23(25(37-4)12-24(22)29)21-6-5-19(28(30,31)32)9-18(21)14-35-16(3)26(38-27(35)36)17-7-8-34-20(10-17)13-33/h5-12,15-16,26H,14H2,1-4H3/t16-,26-/m0/s1
• InChIKey: KPEXLXZTTFQMEO-QMTYFTJSSA-N
• XLogP: 6.99
• TPSA: 75.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.52
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[(4S,5R)-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]pyridine-2-carbonitrile (CID 11685121) is 4-[(4S,5R)-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]pyridine-2-carbonitrile.

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

The canonical SMILES for 4-[(4S,5R)-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]pyridine-2-carbonitrile is COc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2ccnc(C#N)c2)[C@@H]1C.

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

The InChIKey is KPEXLXZTTFQMEO-QMTYFTJSSA-N. The full InChI is InChI=1S/C28H25F4N3O3/c1-15(2)22-11-23(25(37-4)12-24(22)29)21-6-5-19(28(30,31)32)9-18(21)14-35-16(3)26(38-27(35)36)17-7-8-34-20(10-17)13-33/h5-12,15-16,26H,14H2,1-4H3/t16-,26-/m0/s1.

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

4-[(4S,5R)-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]pyridine-2-carbonitrile has a molecular weight of 527.52 g/mol, XLogP of 6.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4S,5R)-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 11685121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).