2-[[(2R,5R)-2-[4-(dimethylamino)phenyl]-1,3-oxazolidin-5-yl]methylsulfanyl]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile

C25H23F3N4OS — CID 92838034

About 2-[[(2R,5R)-2-[4-(dimethylamino)phenyl]-1,3-oxazolidin-5-yl]methylsulfanyl]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile

2-[[(2R,5R)-2-[4-(dimethylamino)phenyl]-1,3-oxazolidin-5-yl]methylsulfanyl]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 92838034) has the molecular formula C25H23F3N4OS and a molecular weight of 484.55 g/mol. Its IUPAC name is 2-[[(2R,5R)-2-[4-(dimethylamino)phenyl]-1,3-oxazolidin-5-yl]methylsulfanyl]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-[[(2R,5R)-2-[4-(dimethylamino)phenyl]-1,3-oxazolidin-5-yl]methylsulfanyl]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
• PubChem CID: 92838034
• Molecular Formula: C25H23F3N4OS
• Molecular Weight: 484.55 g/mol
• Exact Mass: 484.15
• IUPAC Name: 2-[[(2R,5R)-2-[4-(dimethylamino)phenyl]-1,3-oxazolidin-5-yl]methylsulfanyl]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
• SMILES: CN(C)c1ccc([C@@H]2NC[C@H](CSc3nc(-c4ccccc4)cc(C(F)(F)F)c3C#N)O2)cc1
• InChI: InChI=1S/C25H23F3N4OS/c1-32(2)18-10-8-17(9-11-18)23-30-14-19(33-23)15-34-24-20(13-29)21(25(26,27)28)12-22(31-24)16-6-4-3-5-7-16/h3-12,19,23,30H,14-15H2,1-2H3/t19-,23-/m1/s1
• InChIKey: CFOQMSXQRLVCHV-AUSIDOKSSA-N
• XLogP: 5.48
• TPSA: 61.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.55
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,5R)-2-[4-(dimethylamino)phenyl]-1,3-oxazolidin-5-yl]methylsulfanyl]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile?

The IUPAC name of 2-[[(2R,5R)-2-[4-(dimethylamino)phenyl]-1,3-oxazolidin-5-yl]methylsulfanyl]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 92838034) is 2-[[(2R,5R)-2-[4-(dimethylamino)phenyl]-1,3-oxazolidin-5-yl]methylsulfanyl]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile.

What is the SMILES notation for 2-[[(2R,5R)-2-[4-(dimethylamino)phenyl]-1,3-oxazolidin-5-yl]methylsulfanyl]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile?

The canonical SMILES for 2-[[(2R,5R)-2-[4-(dimethylamino)phenyl]-1,3-oxazolidin-5-yl]methylsulfanyl]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile is CN(C)c1ccc([C@@H]2NC[C@H](CSc3nc(-c4ccccc4)cc(C(F)(F)F)c3C#N)O2)cc1.

What is the InChIKey of 2-[[(2R,5R)-2-[4-(dimethylamino)phenyl]-1,3-oxazolidin-5-yl]methylsulfanyl]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile?

The InChIKey is CFOQMSXQRLVCHV-AUSIDOKSSA-N. The full InChI is InChI=1S/C25H23F3N4OS/c1-32(2)18-10-8-17(9-11-18)23-30-14-19(33-23)15-34-24-20(13-29)21(25(26,27)28)12-22(31-24)16-6-4-3-5-7-16/h3-12,19,23,30H,14-15H2,1-2H3/t19-,23-/m1/s1.

What are the key properties of 2-[[(2R,5R)-2-[4-(dimethylamino)phenyl]-1,3-oxazolidin-5-yl]methylsulfanyl]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile?

2-[[(2R,5R)-2-[4-(dimethylamino)phenyl]-1,3-oxazolidin-5-yl]methylsulfanyl]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 484.55 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,5R)-2-[4-(dimethylamino)phenyl]-1,3-oxazolidin-5-yl]methylsulfanyl]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 92838034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).