6-bromo-8-chloro-1'-(2,2,2-trifluoroethyl)spiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1,5-dione

C13H12BrClF3N3O2 — CID 118599108

IUPAC6-bromo-8-chloro-1'-(2,2,2-trifluoroethyl)spiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1,5-dione
SMILESO=C1NC2(CCN(CC(F)(F)F)CC2)n2c1c(Cl)cc(Br)c2=O
InChIInChI=1S/C13H12BrClF3N3O2/c14-7-5-8(15)9-10(22)19-12(21(9)11(7)23)1-3-20(4-2-12)6-13(16,17)18/h5H,1-4,6H2,(H,19,22)
InChIKeyCHVRKRNJJQTDMT-UHFFFAOYSA-N
MW414.61 g/mol
LogP2.32
Rot. Bonds1

About 6-bromo-8-chloro-1'-(2,2,2-trifluoroethyl)spiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1,5-dione

6-bromo-8-chloro-1'-(2,2,2-trifluoroethyl)spiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1,5-dione (PubChem CID 118599108) has the molecular formula C13H12BrClF3N3O2 and a molecular weight of 414.61 g/mol. Its IUPAC name is 6-bromo-8-chloro-1'-(2,2,2-trifluoroethyl)spiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1,5-dione.

Molecular Properties

Compound Name6-bromo-8-chloro-1'-(2,2,2-trifluoroethyl)spiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1,5-dione
PubChem CID118599108
Molecular FormulaC13H12BrClF3N3O2
Molecular Weight414.61 g/mol
Exact Mass412.98
IUPAC Name6-bromo-8-chloro-1'-(2,2,2-trifluoroethyl)spiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1,5-dione
SMILESO=C1NC2(CCN(CC(F)(F)F)CC2)n2c1c(Cl)cc(Br)c2=O
InChIInChI=1S/C13H12BrClF3N3O2/c14-7-5-8(15)9-10(22)19-12(21(9)11(7)23)1-3-20(4-2-12)6-13(16,17)18/h5H,1-4,6H2,(H,19,22)
InChIKeyCHVRKRNJJQTDMT-UHFFFAOYSA-N
XLogP2.32
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.61
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-chloro-1'-(2,2,2-trifluoroethyl)spiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1,5-dione?
The IUPAC name of 6-bromo-8-chloro-1'-(2,2,2-trifluoroethyl)spiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1,5-dione (CID 118599108) is 6-bromo-8-chloro-1'-(2,2,2-trifluoroethyl)spiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1,5-dione.
What is the SMILES notation for 6-bromo-8-chloro-1'-(2,2,2-trifluoroethyl)spiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1,5-dione?
The canonical SMILES for 6-bromo-8-chloro-1'-(2,2,2-trifluoroethyl)spiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1,5-dione is O=C1NC2(CCN(CC(F)(F)F)CC2)n2c1c(Cl)cc(Br)c2=O.
What is the InChIKey of 6-bromo-8-chloro-1'-(2,2,2-trifluoroethyl)spiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1,5-dione?
The InChIKey is CHVRKRNJJQTDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClF3N3O2/c14-7-5-8(15)9-10(22)19-12(21(9)11(7)23)1-3-20(4-2-12)6-13(16,17)18/h5H,1-4,6H2,(H,19,22).
What are the key properties of 6-bromo-8-chloro-1'-(2,2,2-trifluoroethyl)spiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1,5-dione?
6-bromo-8-chloro-1'-(2,2,2-trifluoroethyl)spiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1,5-dione has a molecular weight of 414.61 g/mol, XLogP of 2.32, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-chloro-1'-(2,2,2-trifluoroethyl)spiro[2H-imidazo[1,5-a]pyridine-3,4'-piperidine]-1,5-dione is sourced from PubChem (CID 118599108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).