(4S,5R)-3-[[2-(3-amino-4-fluorophenyl)-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one

C26H24F4N2O2 — CID 58355909

About (4S,5R)-3-[[2-(3-amino-4-fluorophenyl)-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one

(4S,5R)-3-[[2-(3-amino-4-fluorophenyl)-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one (PubChem CID 58355909) has the molecular formula C26H24F4N2O2 and a molecular weight of 472.48 g/mol. Its IUPAC name is (4S,5R)-3-[[2-(3-amino-4-fluorophenyl)-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S,5R)-3-[[2-(3-amino-4-fluorophenyl)-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
• PubChem CID: 58355909
• Molecular Formula: C26H24F4N2O2
• Molecular Weight: 472.48 g/mol
• Exact Mass: 472.18
• IUPAC Name: (4S,5R)-3-[[2-(3-amino-4-fluorophenyl)-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
• SMILES: Cc1cc([C@H]2OC(=O)N(Cc3cc(C)ccc3-c3ccc(F)c(N)c3)[C@H]2C)cc(C(F)(F)F)c1
• InChI: InChI=1S/C26H24F4N2O2/c1-14-4-6-21(17-5-7-22(27)23(31)12-17)19(8-14)13-32-16(3)24(34-25(32)33)18-9-15(2)10-20(11-18)26(28,29)30/h4-12,16,24H,13,31H2,1-3H3/t16-,24-/m0/s1
• InChIKey: BQAKWMOKZRFTTD-FYSMJZIKSA-N
• XLogP: 6.79
• TPSA: 55.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.48
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-[[2-(3-amino-4-fluorophenyl)-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?

The IUPAC name of (4S,5R)-3-[[2-(3-amino-4-fluorophenyl)-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one (CID 58355909) is (4S,5R)-3-[[2-(3-amino-4-fluorophenyl)-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for (4S,5R)-3-[[2-(3-amino-4-fluorophenyl)-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?

The canonical SMILES for (4S,5R)-3-[[2-(3-amino-4-fluorophenyl)-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one is Cc1cc([C@H]2OC(=O)N(Cc3cc(C)ccc3-c3ccc(F)c(N)c3)[C@H]2C)cc(C(F)(F)F)c1.

What is the InChIKey of (4S,5R)-3-[[2-(3-amino-4-fluorophenyl)-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?

The InChIKey is BQAKWMOKZRFTTD-FYSMJZIKSA-N. The full InChI is InChI=1S/C26H24F4N2O2/c1-14-4-6-21(17-5-7-22(27)23(31)12-17)19(8-14)13-32-16(3)24(34-25(32)33)18-9-15(2)10-20(11-18)26(28,29)30/h4-12,16,24H,13,31H2,1-3H3/t16-,24-/m0/s1.

What are the key properties of (4S,5R)-3-[[2-(3-amino-4-fluorophenyl)-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?

(4S,5R)-3-[[2-(3-amino-4-fluorophenyl)-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one has a molecular weight of 472.48 g/mol, XLogP of 6.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-3-[[2-(3-amino-4-fluorophenyl)-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 58355909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).