(2-butyl-1,3-benzoxazol-5-yl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone

C28H26F3N3O3 — CID 58551486

About (2-butyl-1,3-benzoxazol-5-yl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone

(2-butyl-1,3-benzoxazol-5-yl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone (PubChem CID 58551486) has the molecular formula C28H26F3N3O3 and a molecular weight of 509.53 g/mol. Its IUPAC name is (2-butyl-1,3-benzoxazol-5-yl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone.

Molecular Properties

• Compound Name: (2-butyl-1,3-benzoxazol-5-yl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone
• PubChem CID: 58551486
• Molecular Formula: C28H26F3N3O3
• Molecular Weight: 509.53 g/mol
• Exact Mass: 509.19
• IUPAC Name: (2-butyl-1,3-benzoxazol-5-yl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone
• SMILES: CCCCc1nc2cc(C(=O)N3CCC4(CC3)Oc3ccccc3-n3c(C(F)(F)F)ccc34)ccc2o1
• InChI: InChI=1S/C28H26F3N3O3/c1-2-3-8-25-32-19-17-18(9-10-21(19)36-25)26(35)33-15-13-27(14-16-33)23-11-12-24(28(29,30)31)34(23)20-6-4-5-7-22(20)37-27/h4-7,9-12,17H,2-3,8,13-16H2,1H3
• InChIKey: WHYFCKVNVWRYFV-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 60.50 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.53
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-butyl-1,3-benzoxazol-5-yl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone?

The IUPAC name of (2-butyl-1,3-benzoxazol-5-yl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone (CID 58551486) is (2-butyl-1,3-benzoxazol-5-yl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone.

What is the SMILES notation for (2-butyl-1,3-benzoxazol-5-yl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone?

The canonical SMILES for (2-butyl-1,3-benzoxazol-5-yl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone is CCCCc1nc2cc(C(=O)N3CCC4(CC3)Oc3ccccc3-n3c(C(F)(F)F)ccc34)ccc2o1.

What is the InChIKey of (2-butyl-1,3-benzoxazol-5-yl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone?

The InChIKey is WHYFCKVNVWRYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N3O3/c1-2-3-8-25-32-19-17-18(9-10-21(19)36-25)26(35)33-15-13-27(14-16-33)23-11-12-24(28(29,30)31)34(23)20-6-4-5-7-22(20)37-27/h4-7,9-12,17H,2-3,8,13-16H2,1H3.

What are the key properties of (2-butyl-1,3-benzoxazol-5-yl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone?

(2-butyl-1,3-benzoxazol-5-yl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone has a molecular weight of 509.53 g/mol, XLogP of 6.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2-butyl-1,3-benzoxazol-5-yl)-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone is sourced from PubChem (CID 58551486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).