[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone

C26H25F3N2O5 — CID 58551217

IUPAC[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone
SMILESCOc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2cccc23)ccc1OCCOC(F)(F)F
InChIInChI=1S/C26H25F3N2O5/c1-33-22-17-18(8-9-21(22)34-15-16-35-26(27,28)29)24(32)30-13-10-25(11-14-30)23-7-4-12-31(23)19-5-2-3-6-20(19)36-25/h2-9,12,17H,10-11,13-16H2,1H3
InChIKeyVQGDFUCTKCGUIH-UHFFFAOYSA-N
MW502.49 g/mol
LogP4.93
Rot. Bonds6

About [3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone

[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone (PubChem CID 58551217) has the molecular formula C26H25F3N2O5 and a molecular weight of 502.49 g/mol. Its IUPAC name is [3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone.

Molecular Properties

Compound Name[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone
PubChem CID58551217
Molecular FormulaC26H25F3N2O5
Molecular Weight502.49 g/mol
Exact Mass502.17
IUPAC Name[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone
SMILESCOc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2cccc23)ccc1OCCOC(F)(F)F
InChIInChI=1S/C26H25F3N2O5/c1-33-22-17-18(8-9-21(22)34-15-16-35-26(27,28)29)24(32)30-13-10-25(11-14-30)23-7-4-12-31(23)19-5-2-3-6-20(19)36-25/h2-9,12,17H,10-11,13-16H2,1H3
InChIKeyVQGDFUCTKCGUIH-UHFFFAOYSA-N
XLogP4.93
TPSA62.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.49
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone?
The IUPAC name of [3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone (CID 58551217) is [3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone.
What is the SMILES notation for [3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone?
The canonical SMILES for [3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone is COc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2cccc23)ccc1OCCOC(F)(F)F.
What is the InChIKey of [3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone?
The InChIKey is VQGDFUCTKCGUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N2O5/c1-33-22-17-18(8-9-21(22)34-15-16-35-26(27,28)29)24(32)30-13-10-25(11-14-30)23-7-4-12-31(23)19-5-2-3-6-20(19)36-25/h2-9,12,17H,10-11,13-16H2,1H3.
What are the key properties of [3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone?
[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone has a molecular weight of 502.49 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-4-[2-(trifluoromethoxy)ethoxy]phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone is sourced from PubChem (CID 58551217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).