[4-propoxy-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone

C26H25F3N2O3 — CID 58550798

IUPAC[4-propoxy-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone
SMILESCCCOc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2cccc23)cc1C(F)(F)F
InChIInChI=1S/C26H25F3N2O3/c1-2-16-33-21-10-9-18(17-19(21)26(27,28)29)24(32)30-14-11-25(12-15-30)23-8-5-13-31(23)20-6-3-4-7-22(20)34-25/h3-10,13,17H,2,11-12,14-16H2,1H3
InChIKeyBBPNTKNWQPLMPS-UHFFFAOYSA-N
MW470.49 g/mol
LogP5.81
Rot. Bonds4

About [4-propoxy-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone

[4-propoxy-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone (PubChem CID 58550798) has the molecular formula C26H25F3N2O3 and a molecular weight of 470.49 g/mol. Its IUPAC name is [4-propoxy-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone.

Molecular Properties

Compound Name[4-propoxy-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone
PubChem CID58550798
Molecular FormulaC26H25F3N2O3
Molecular Weight470.49 g/mol
Exact Mass470.18
IUPAC Name[4-propoxy-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone
SMILESCCCOc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2cccc23)cc1C(F)(F)F
InChIInChI=1S/C26H25F3N2O3/c1-2-16-33-21-10-9-18(17-19(21)26(27,28)29)24(32)30-14-11-25(12-15-30)23-8-5-13-31(23)20-6-3-4-7-22(20)34-25/h3-10,13,17H,2,11-12,14-16H2,1H3
InChIKeyBBPNTKNWQPLMPS-UHFFFAOYSA-N
XLogP5.81
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.49
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-propoxy-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-propoxy-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone?
The IUPAC name of [4-propoxy-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone (CID 58550798) is [4-propoxy-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone.
What is the SMILES notation for [4-propoxy-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone?
The canonical SMILES for [4-propoxy-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone is CCCOc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2cccc23)cc1C(F)(F)F.
What is the InChIKey of [4-propoxy-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone?
The InChIKey is BBPNTKNWQPLMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N2O3/c1-2-16-33-21-10-9-18(17-19(21)26(27,28)29)24(32)30-14-11-25(12-15-30)23-8-5-13-31(23)20-6-3-4-7-22(20)34-25/h3-10,13,17H,2,11-12,14-16H2,1H3.
What are the key properties of [4-propoxy-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone?
[4-propoxy-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone has a molecular weight of 470.49 g/mol, XLogP of 5.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-propoxy-3-(trifluoromethyl)phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone is sourced from PubChem (CID 58550798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).