(2S)-6-nitro-2-[[4-[4-[3-[4-(trifluoromethoxy)phenyl]propyl]piperidin-1-yl]phenoxy]methyl]-2,3-dihydroimidazo[2,1-b][1,3]oxazole

C27H29F3N4O5 — CID 11466929

About (2S)-6-nitro-2-[[4-[4-[3-[4-(trifluoromethoxy)phenyl]propyl]piperidin-1-yl]phenoxy]methyl]-2,3-dihydroimidazo[2,1-b][1,3]oxazole

(2S)-6-nitro-2-[[4-[4-[3-[4-(trifluoromethoxy)phenyl]propyl]piperidin-1-yl]phenoxy]methyl]-2,3-dihydroimidazo[2,1-b][1,3]oxazole (PubChem CID 11466929) has the molecular formula C27H29F3N4O5 and a molecular weight of 546.55 g/mol. Its IUPAC name is (2S)-6-nitro-2-[[4-[4-[3-[4-(trifluoromethoxy)phenyl]propyl]piperidin-1-yl]phenoxy]methyl]-2,3-dihydroimidazo[2,1-b][1,3]oxazole.

Molecular Properties

• Compound Name: (2S)-6-nitro-2-[[4-[4-[3-[4-(trifluoromethoxy)phenyl]propyl]piperidin-1-yl]phenoxy]methyl]-2,3-dihydroimidazo[2,1-b][1,3]oxazole
• PubChem CID: 11466929
• Molecular Formula: C27H29F3N4O5
• Molecular Weight: 546.55 g/mol
• Exact Mass: 546.21
• IUPAC Name: (2S)-6-nitro-2-[[4-[4-[3-[4-(trifluoromethoxy)phenyl]propyl]piperidin-1-yl]phenoxy]methyl]-2,3-dihydroimidazo[2,1-b][1,3]oxazole
• SMILES: O=[N+]([O-])c1cn2c(n1)O[C@H](COc1ccc(N3CCC(CCCc4ccc(OC(F)(F)F)cc4)CC3)cc1)C2
• InChI: InChI=1S/C27H29F3N4O5/c28-27(29,30)39-23-8-4-19(5-9-23)2-1-3-20-12-14-32(15-13-20)21-6-10-22(11-7-21)37-18-24-16-33-17-25(34(35)36)31-26(33)38-24/h4-11,17,20,24H,1-3,12-16,18H2/t24-/m0/s1
• InChIKey: CIPSUSFFWITBFU-DEOSSOPVSA-N
• XLogP: 5.77
• TPSA: 91.89 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.55
LogP ≤ 5	5.77
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)-6-nitro-2-[[4-[4-[3-[4-(trifluoromethoxy)phenyl]propyl]piperidin-1-yl]phenoxy]methyl]-2,3-dihydroimidazo[2,1-b][1,3]oxazole?

The IUPAC name of (2S)-6-nitro-2-[[4-[4-[3-[4-(trifluoromethoxy)phenyl]propyl]piperidin-1-yl]phenoxy]methyl]-2,3-dihydroimidazo[2,1-b][1,3]oxazole (CID 11466929) is (2S)-6-nitro-2-[[4-[4-[3-[4-(trifluoromethoxy)phenyl]propyl]piperidin-1-yl]phenoxy]methyl]-2,3-dihydroimidazo[2,1-b][1,3]oxazole.

What is the SMILES notation for (2S)-6-nitro-2-[[4-[4-[3-[4-(trifluoromethoxy)phenyl]propyl]piperidin-1-yl]phenoxy]methyl]-2,3-dihydroimidazo[2,1-b][1,3]oxazole?

The canonical SMILES for (2S)-6-nitro-2-[[4-[4-[3-[4-(trifluoromethoxy)phenyl]propyl]piperidin-1-yl]phenoxy]methyl]-2,3-dihydroimidazo[2,1-b][1,3]oxazole is O=[N+]([O-])c1cn2c(n1)O[C@H](COc1ccc(N3CCC(CCCc4ccc(OC(F)(F)F)cc4)CC3)cc1)C2.

What is the InChIKey of (2S)-6-nitro-2-[[4-[4-[3-[4-(trifluoromethoxy)phenyl]propyl]piperidin-1-yl]phenoxy]methyl]-2,3-dihydroimidazo[2,1-b][1,3]oxazole?

The InChIKey is CIPSUSFFWITBFU-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H29F3N4O5/c28-27(29,30)39-23-8-4-19(5-9-23)2-1-3-20-12-14-32(15-13-20)21-6-10-22(11-7-21)37-18-24-16-33-17-25(34(35)36)31-26(33)38-24/h4-11,17,20,24H,1-3,12-16,18H2/t24-/m0/s1.

What are the key properties of (2S)-6-nitro-2-[[4-[4-[3-[4-(trifluoromethoxy)phenyl]propyl]piperidin-1-yl]phenoxy]methyl]-2,3-dihydroimidazo[2,1-b][1,3]oxazole?

(2S)-6-nitro-2-[[4-[4-[3-[4-(trifluoromethoxy)phenyl]propyl]piperidin-1-yl]phenoxy]methyl]-2,3-dihydroimidazo[2,1-b][1,3]oxazole has a molecular weight of 546.55 g/mol, XLogP of 5.77, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-nitro-2-[[4-[4-[3-[4-(trifluoromethoxy)phenyl]propyl]piperidin-1-yl]phenoxy]methyl]-2,3-dihydroimidazo[2,1-b][1,3]oxazole is sourced from PubChem (CID 11466929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).