(2S)-2-methyl-6-nitro-2-[[4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]phenoxy]methyl]-7,7a-dihydro-3H-imidazo[2,1-b][1,3]oxazole

C25H27F3N4O5 — CID 46182510

About (2S)-2-methyl-6-nitro-2-[[4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]phenoxy]methyl]-7,7a-dihydro-3H-imidazo[2,1-b][1,3]oxazole

(2S)-2-methyl-6-nitro-2-[[4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]phenoxy]methyl]-7,7a-dihydro-3H-imidazo[2,1-b][1,3]oxazole (PubChem CID 46182510) has the molecular formula C25H27F3N4O5 and a molecular weight of 520.51 g/mol. Its IUPAC name is (2S)-2-methyl-6-nitro-2-[[4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]phenoxy]methyl]-7,7a-dihydro-3H-imidazo[2,1-b][1,3]oxazole.

Molecular Properties

• Compound Name: (2S)-2-methyl-6-nitro-2-[[4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]phenoxy]methyl]-7,7a-dihydro-3H-imidazo[2,1-b][1,3]oxazole
• PubChem CID: 46182510
• Molecular Formula: C25H27F3N4O5
• Molecular Weight: 520.51 g/mol
• Exact Mass: 520.19
• IUPAC Name: (2S)-2-methyl-6-nitro-2-[[4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]phenoxy]methyl]-7,7a-dihydro-3H-imidazo[2,1-b][1,3]oxazole
• SMILES: C[C@@]1(COc2ccc(N3CCC(Oc4ccc(C(F)(F)F)cc4)CC3)cc2)CN2C=C([N+](=O)[O-])NC2O1
• InChI: InChI=1S/C25H27F3N4O5/c1-24(15-31-14-22(32(33)34)29-23(31)37-24)16-35-19-8-4-18(5-9-19)30-12-10-21(11-13-30)36-20-6-2-17(3-7-20)25(26,27)28/h2-9,14,21,23,29H,10-13,15-16H2,1H3/t23?,24-/m0/s1
• InChIKey: JACLFRYFGAAXKF-CGAIIQECSA-N
• XLogP: 4.19
• TPSA: 89.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.51
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
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-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]phenoxy]methyl]-7,7a-dihydro-3H-imidazo[2,1-b][1,3]oxazole?

The IUPAC name of (2S)-2-methyl-6-nitro-2-[[4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]phenoxy]methyl]-7,7a-dihydro-3H-imidazo[2,1-b][1,3]oxazole (CID 46182510) is (2S)-2-methyl-6-nitro-2-[[4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]phenoxy]methyl]-7,7a-dihydro-3H-imidazo[2,1-b][1,3]oxazole.

What is the SMILES notation for (2S)-2-methyl-6-nitro-2-[[4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]phenoxy]methyl]-7,7a-dihydro-3H-imidazo[2,1-b][1,3]oxazole?

The canonical SMILES for (2S)-2-methyl-6-nitro-2-[[4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]phenoxy]methyl]-7,7a-dihydro-3H-imidazo[2,1-b][1,3]oxazole is C[C@@]1(COc2ccc(N3CCC(Oc4ccc(C(F)(F)F)cc4)CC3)cc2)CN2C=C([N+](=O)[O-])NC2O1.

What is the InChIKey of (2S)-2-methyl-6-nitro-2-[[4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]phenoxy]methyl]-7,7a-dihydro-3H-imidazo[2,1-b][1,3]oxazole?

The InChIKey is JACLFRYFGAAXKF-CGAIIQECSA-N. The full InChI is InChI=1S/C25H27F3N4O5/c1-24(15-31-14-22(32(33)34)29-23(31)37-24)16-35-19-8-4-18(5-9-19)30-12-10-21(11-13-30)36-20-6-2-17(3-7-20)25(26,27)28/h2-9,14,21,23,29H,10-13,15-16H2,1H3/t23?,24-/m0/s1.

What are the key properties of (2S)-2-methyl-6-nitro-2-[[4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]phenoxy]methyl]-7,7a-dihydro-3H-imidazo[2,1-b][1,3]oxazole?

(2S)-2-methyl-6-nitro-2-[[4-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]phenoxy]methyl]-7,7a-dihydro-3H-imidazo[2,1-b][1,3]oxazole has a molecular weight of 520.51 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 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-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]phenoxy]methyl]-7,7a-dihydro-3H-imidazo[2,1-b][1,3]oxazole is sourced from PubChem (CID 46182510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).