(2R)-2-methyl-6-nitro-2-[[4-[[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole

C25H26F3N5O4 — CID 53469643

About (2R)-2-methyl-6-nitro-2-[[4-[[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole

(2R)-2-methyl-6-nitro-2-[[4-[[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole (PubChem CID 53469643) has the molecular formula C25H26F3N5O4 and a molecular weight of 517.51 g/mol. Its IUPAC name is (2R)-2-methyl-6-nitro-2-[[4-[[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole.

Molecular Properties

• Compound Name: (2R)-2-methyl-6-nitro-2-[[4-[[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole
• PubChem CID: 53469643
• Molecular Formula: C25H26F3N5O4
• Molecular Weight: 517.51 g/mol
• Exact Mass: 517.19
• IUPAC Name: (2R)-2-methyl-6-nitro-2-[[4-[[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole
• SMILES: C[C@]1(COc2ccc(CN3CCN(c4ccccc4C(F)(F)F)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1
• InChI: InChI=1S/C25H26F3N5O4/c1-24(16-32-15-22(33(34)35)29-23(32)37-24)17-36-19-8-6-18(7-9-19)14-30-10-12-31(13-11-30)21-5-3-2-4-20(21)25(26,27)28/h2-9,15H,10-14,16-17H2,1H3/t24-/m1/s1
• InChIKey: JEEBVIRCLXDNKE-XMMPIXPASA-N
• XLogP: 4.36
• TPSA: 85.90 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.51
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-6-nitro-2-[[4-[[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole?

The IUPAC name of (2R)-2-methyl-6-nitro-2-[[4-[[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole (CID 53469643) is (2R)-2-methyl-6-nitro-2-[[4-[[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole.

What is the SMILES notation for (2R)-2-methyl-6-nitro-2-[[4-[[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole?

The canonical SMILES for (2R)-2-methyl-6-nitro-2-[[4-[[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole is C[C@]1(COc2ccc(CN3CCN(c4ccccc4C(F)(F)F)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1.

What is the InChIKey of (2R)-2-methyl-6-nitro-2-[[4-[[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole?

The InChIKey is JEEBVIRCLXDNKE-XMMPIXPASA-N. The full InChI is InChI=1S/C25H26F3N5O4/c1-24(16-32-15-22(33(34)35)29-23(32)37-24)17-36-19-8-6-18(7-9-19)14-30-10-12-31(13-11-30)21-5-3-2-4-20(21)25(26,27)28/h2-9,15H,10-14,16-17H2,1H3/t24-/m1/s1.

What are the key properties of (2R)-2-methyl-6-nitro-2-[[4-[[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole?

(2R)-2-methyl-6-nitro-2-[[4-[[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole has a molecular weight of 517.51 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-methyl-6-nitro-2-[[4-[[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole is sourced from PubChem (CID 53469643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).