[4-methyl-5-[(Z)-prop-1-enyl]-1H-pyrrol-2-yl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone

C25H24F3N3O2 — CID 162545567

About [4-methyl-5-[(Z)-prop-1-enyl]-1H-pyrrol-2-yl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone

[4-methyl-5-[(Z)-prop-1-enyl]-1H-pyrrol-2-yl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone (PubChem CID 162545567) has the molecular formula C25H24F3N3O2 and a molecular weight of 455.48 g/mol. Its IUPAC name is [4-methyl-5-[(Z)-prop-1-enyl]-1H-pyrrol-2-yl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone.

Molecular Properties

• Compound Name: [4-methyl-5-[(Z)-prop-1-enyl]-1H-pyrrol-2-yl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone
• PubChem CID: 162545567
• Molecular Formula: C25H24F3N3O2
• Molecular Weight: 455.48 g/mol
• Exact Mass: 455.18
• IUPAC Name: [4-methyl-5-[(Z)-prop-1-enyl]-1H-pyrrol-2-yl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone
• SMILES: C/C=C\c1[nH]c(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(C(F)(F)F)ccc23)cc1C
• InChI: InChI=1S/C25H24F3N3O2/c1-3-6-17-16(2)15-18(29-17)23(32)30-13-11-24(12-14-30)21-9-10-22(25(26,27)28)31(21)19-7-4-5-8-20(19)33-24/h3-10,15,29H,11-14H2,1-2H3/b6-3-
• InChIKey: SVWCGSPRMGXTJG-UTCJRWHESA-N
• XLogP: 5.69
• TPSA: 50.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.48
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-methyl-5-[(Z)-prop-1-enyl]-1H-pyrrol-2-yl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone?

The IUPAC name of [4-methyl-5-[(Z)-prop-1-enyl]-1H-pyrrol-2-yl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone (CID 162545567) is [4-methyl-5-[(Z)-prop-1-enyl]-1H-pyrrol-2-yl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone.

What is the SMILES notation for [4-methyl-5-[(Z)-prop-1-enyl]-1H-pyrrol-2-yl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone?

The canonical SMILES for [4-methyl-5-[(Z)-prop-1-enyl]-1H-pyrrol-2-yl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone is C/C=C\c1[nH]c(C(=O)N2CCC3(CC2)Oc2ccccc2-n2c(C(F)(F)F)ccc23)cc1C.

What is the InChIKey of [4-methyl-5-[(Z)-prop-1-enyl]-1H-pyrrol-2-yl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone?

The InChIKey is SVWCGSPRMGXTJG-UTCJRWHESA-N. The full InChI is InChI=1S/C25H24F3N3O2/c1-3-6-17-16(2)15-18(29-17)23(32)30-13-11-24(12-14-30)21-9-10-22(25(26,27)28)31(21)19-7-4-5-8-20(19)33-24/h3-10,15,29H,11-14H2,1-2H3/b6-3-.

What are the key properties of [4-methyl-5-[(Z)-prop-1-enyl]-1H-pyrrol-2-yl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone?

[4-methyl-5-[(Z)-prop-1-enyl]-1H-pyrrol-2-yl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone has a molecular weight of 455.48 g/mol, XLogP of 5.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-methyl-5-[(Z)-prop-1-enyl]-1H-pyrrol-2-yl]-[1'-(trifluoromethyl)spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-yl]methanone is sourced from PubChem (CID 162545567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).