(2S)-2-methyl-6-nitro-2-[[4-[4-[[5-(trifluoromethyl)-1-benzofuran-2-yl]methyl]piperidin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole

C28H27F3N4O5 — CID 66886953

About (2S)-2-methyl-6-nitro-2-[[4-[4-[[5-(trifluoromethyl)-1-benzofuran-2-yl]methyl]piperidin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole

(2S)-2-methyl-6-nitro-2-[[4-[4-[[5-(trifluoromethyl)-1-benzofuran-2-yl]methyl]piperidin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole (PubChem CID 66886953) has the molecular formula C28H27F3N4O5 and a molecular weight of 556.54 g/mol. Its IUPAC name is (2S)-2-methyl-6-nitro-2-[[4-[4-[[5-(trifluoromethyl)-1-benzofuran-2-yl]methyl]piperidin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole.

Molecular Properties

• Compound Name: (2S)-2-methyl-6-nitro-2-[[4-[4-[[5-(trifluoromethyl)-1-benzofuran-2-yl]methyl]piperidin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole
• PubChem CID: 66886953
• Molecular Formula: C28H27F3N4O5
• Molecular Weight: 556.54 g/mol
• Exact Mass: 556.19
• IUPAC Name: (2S)-2-methyl-6-nitro-2-[[4-[4-[[5-(trifluoromethyl)-1-benzofuran-2-yl]methyl]piperidin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole
• SMILES: C[C@@]1(COc2ccc(N3CCC(Cc4cc5cc(C(F)(F)F)ccc5o4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1
• InChI: InChI=1S/C28H27F3N4O5/c1-27(16-34-15-25(35(36)37)32-26(34)40-27)17-38-22-5-3-21(4-6-22)33-10-8-18(9-11-33)12-23-14-19-13-20(28(29,30)31)2-7-24(19)39-23/h2-7,13-15,18H,8-12,16-17H2,1H3/t27-/m0/s1
• InChIKey: WDRJAJKATFVLJV-MHZLTWQESA-N
• XLogP: 6.25
• TPSA: 95.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.54
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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 (2S)-2-methyl-6-nitro-2-[[4-[4-[[5-(trifluoromethyl)-1-benzofuran-2-yl]methyl]piperidin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole?

The IUPAC name of (2S)-2-methyl-6-nitro-2-[[4-[4-[[5-(trifluoromethyl)-1-benzofuran-2-yl]methyl]piperidin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole (CID 66886953) is (2S)-2-methyl-6-nitro-2-[[4-[4-[[5-(trifluoromethyl)-1-benzofuran-2-yl]methyl]piperidin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole.

What is the SMILES notation for (2S)-2-methyl-6-nitro-2-[[4-[4-[[5-(trifluoromethyl)-1-benzofuran-2-yl]methyl]piperidin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole?

The canonical SMILES for (2S)-2-methyl-6-nitro-2-[[4-[4-[[5-(trifluoromethyl)-1-benzofuran-2-yl]methyl]piperidin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole is C[C@@]1(COc2ccc(N3CCC(Cc4cc5cc(C(F)(F)F)ccc5o4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1.

What is the InChIKey of (2S)-2-methyl-6-nitro-2-[[4-[4-[[5-(trifluoromethyl)-1-benzofuran-2-yl]methyl]piperidin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole?

The InChIKey is WDRJAJKATFVLJV-MHZLTWQESA-N. The full InChI is InChI=1S/C28H27F3N4O5/c1-27(16-34-15-25(35(36)37)32-26(34)40-27)17-38-22-5-3-21(4-6-22)33-10-8-18(9-11-33)12-23-14-19-13-20(28(29,30)31)2-7-24(19)39-23/h2-7,13-15,18H,8-12,16-17H2,1H3/t27-/m0/s1.

What are the key properties of (2S)-2-methyl-6-nitro-2-[[4-[4-[[5-(trifluoromethyl)-1-benzofuran-2-yl]methyl]piperidin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole?

(2S)-2-methyl-6-nitro-2-[[4-[4-[[5-(trifluoromethyl)-1-benzofuran-2-yl]methyl]piperidin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole has a molecular weight of 556.54 g/mol, XLogP of 6.25, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-methyl-6-nitro-2-[[4-[4-[[5-(trifluoromethyl)-1-benzofuran-2-yl]methyl]piperidin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole is sourced from PubChem (CID 66886953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).