(2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl)methyl 4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazine-1-carboxylate

C26H26F3N5O6 — CID 142725685

About (2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl)methyl 4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazine-1-carboxylate

(2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl)methyl 4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazine-1-carboxylate (PubChem CID 142725685) has the molecular formula C26H26F3N5O6 and a molecular weight of 561.52 g/mol. Its IUPAC name is (2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl)methyl 4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: (2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl)methyl 4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazine-1-carboxylate
• PubChem CID: 142725685
• Molecular Formula: C26H26F3N5O6
• Molecular Weight: 561.52 g/mol
• Exact Mass: 561.18
• IUPAC Name: (2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl)methyl 4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazine-1-carboxylate
• SMILES: O=C(OCC1CCn2cc([N+](=O)[O-])nc2O1)N1CCN(c2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)CC1
• InChI: InChI=1S/C26H26F3N5O6/c27-26(28,29)19-3-1-18(2-4-19)16-38-21-7-5-20(6-8-21)31-11-13-32(14-12-31)25(35)39-17-22-9-10-33-15-23(34(36)37)30-24(33)40-22/h1-8,15,22H,9-14,16-17H2
• InChIKey: NDXJYHQZCKFOGD-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 112.20 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.52
LogP ≤ 5	4.50
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 (2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl)methyl 4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazine-1-carboxylate?

The IUPAC name of (2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl)methyl 4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazine-1-carboxylate (CID 142725685) is (2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl)methyl 4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazine-1-carboxylate.

What is the SMILES notation for (2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl)methyl 4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazine-1-carboxylate?

The canonical SMILES for (2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl)methyl 4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazine-1-carboxylate is O=C(OCC1CCn2cc([N+](=O)[O-])nc2O1)N1CCN(c2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)CC1.

What is the InChIKey of (2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl)methyl 4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazine-1-carboxylate?

The InChIKey is NDXJYHQZCKFOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5O6/c27-26(28,29)19-3-1-18(2-4-19)16-38-21-7-5-20(6-8-21)31-11-13-32(14-12-31)25(35)39-17-22-9-10-33-15-23(34(36)37)30-24(33)40-22/h1-8,15,22H,9-14,16-17H2.

What are the key properties of (2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl)methyl 4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazine-1-carboxylate?

(2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl)methyl 4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazine-1-carboxylate has a molecular weight of 561.52 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl)methyl 4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 142725685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).