(2R)-2-methyl-6-nitro-2-[[4-[[4-[2-[4-(trifluoromethoxy)phenoxy]ethoxy]piperidin-1-yl]methyl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole

C28H31F3N4O7 — CID 53469646

About (2R)-2-methyl-6-nitro-2-[[4-[[4-[2-[4-(trifluoromethoxy)phenoxy]ethoxy]piperidin-1-yl]methyl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole

(2R)-2-methyl-6-nitro-2-[[4-[[4-[2-[4-(trifluoromethoxy)phenoxy]ethoxy]piperidin-1-yl]methyl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole (PubChem CID 53469646) has the molecular formula C28H31F3N4O7 and a molecular weight of 592.57 g/mol. Its IUPAC name is (2R)-2-methyl-6-nitro-2-[[4-[[4-[2-[4-(trifluoromethoxy)phenoxy]ethoxy]piperidin-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-[4-(trifluoromethoxy)phenoxy]ethoxy]piperidin-1-yl]methyl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole
• PubChem CID: 53469646
• Molecular Formula: C28H31F3N4O7
• Molecular Weight: 592.57 g/mol
• Exact Mass: 592.21
• IUPAC Name: (2R)-2-methyl-6-nitro-2-[[4-[[4-[2-[4-(trifluoromethoxy)phenoxy]ethoxy]piperidin-1-yl]methyl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole
• SMILES: C[C@]1(COc2ccc(CN3CCC(OCCOc4ccc(OC(F)(F)F)cc4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1
• InChI: InChI=1S/C28H31F3N4O7/c1-27(18-34-17-25(35(36)37)32-26(34)42-27)19-40-22-4-2-20(3-5-22)16-33-12-10-23(11-13-33)39-15-14-38-21-6-8-24(9-7-21)41-28(29,30)31/h2-9,17,23H,10-16,18-19H2,1H3/t27-/m1/s1
• InChIKey: BYZICAQULSLJES-HHHXNRCGSA-N
• XLogP: 4.98
• TPSA: 110.35 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.57
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 (2R)-2-methyl-6-nitro-2-[[4-[[4-[2-[4-(trifluoromethoxy)phenoxy]ethoxy]piperidin-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-[4-(trifluoromethoxy)phenoxy]ethoxy]piperidin-1-yl]methyl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole (CID 53469646) is (2R)-2-methyl-6-nitro-2-[[4-[[4-[2-[4-(trifluoromethoxy)phenoxy]ethoxy]piperidin-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-[4-(trifluoromethoxy)phenoxy]ethoxy]piperidin-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-[4-(trifluoromethoxy)phenoxy]ethoxy]piperidin-1-yl]methyl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole is C[C@]1(COc2ccc(CN3CCC(OCCOc4ccc(OC(F)(F)F)cc4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1.

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

The InChIKey is BYZICAQULSLJES-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H31F3N4O7/c1-27(18-34-17-25(35(36)37)32-26(34)42-27)19-40-22-4-2-20(3-5-22)16-33-12-10-23(11-13-33)39-15-14-38-21-6-8-24(9-7-21)41-28(29,30)31/h2-9,17,23H,10-16,18-19H2,1H3/t27-/m1/s1.

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

(2R)-2-methyl-6-nitro-2-[[4-[[4-[2-[4-(trifluoromethoxy)phenoxy]ethoxy]piperidin-1-yl]methyl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole has a molecular weight of 592.57 g/mol, XLogP of 4.98, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-methyl-6-nitro-2-[[4-[[4-[2-[4-(trifluoromethoxy)phenoxy]ethoxy]piperidin-1-yl]methyl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole is sourced from PubChem (CID 53469646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).