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

C29H33F3N6O4 — CID 11365299

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

(2S)-2-methyl-6-nitro-2-[[4-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole (PubChem CID 11365299) has the molecular formula C29H33F3N6O4 and a molecular weight of 586.62 g/mol. Its IUPAC name is (2S)-2-methyl-6-nitro-2-[[4-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]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-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole
• PubChem CID: 11365299
• Molecular Formula: C29H33F3N6O4
• Molecular Weight: 586.62 g/mol
• Exact Mass: 586.25
• IUPAC Name: (2S)-2-methyl-6-nitro-2-[[4-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole
• SMILES: C[C@@]1(COc2ccc(N3CCC(N4CCN(c5ccc(C(F)(F)F)cc5)CC4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1
• InChI: InChI=1S/C29H33F3N6O4/c1-28(19-37-18-26(38(39)40)33-27(37)42-28)20-41-25-8-6-23(7-9-25)34-12-10-24(11-13-34)36-16-14-35(15-17-36)22-4-2-21(3-5-22)29(30,31)32/h2-9,18,24H,10-17,19-20H2,1H3/t28-/m0/s1
• InChIKey: GQGDMEWTNSNKDE-NDEPHWFRSA-N
• XLogP: 4.83
• TPSA: 89.14 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.62
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]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-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole (CID 11365299) is (2S)-2-methyl-6-nitro-2-[[4-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]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-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]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-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole is C[C@@]1(COc2ccc(N3CCC(N4CCN(c5ccc(C(F)(F)F)cc5)CC4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1.

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

The InChIKey is GQGDMEWTNSNKDE-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H33F3N6O4/c1-28(19-37-18-26(38(39)40)33-27(37)42-28)20-41-25-8-6-23(7-9-25)34-12-10-24(11-13-34)36-16-14-35(15-17-36)22-4-2-21(3-5-22)29(30,31)32/h2-9,18,24H,10-17,19-20H2,1H3/t28-/m0/s1.

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

(2S)-2-methyl-6-nitro-2-[[4-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole has a molecular weight of 586.62 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-methyl-6-nitro-2-[[4-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole is sourced from PubChem (CID 11365299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).