4-bromo-1'-[2-[2-(trifluoromethyl)phenyl]acetyl]spiro[2H-isoindole-3,4'-piperidine]-1-one

C21H18BrF3N2O2 — CID 58295741

IUPAC4-bromo-1'-[2-[2-(trifluoromethyl)phenyl]acetyl]spiro[2H-isoindole-3,4'-piperidine]-1-one
SMILESO=C1NC2(CCN(C(=O)Cc3ccccc3C(F)(F)F)CC2)c2c(Br)cccc21
InChIInChI=1S/C21H18BrF3N2O2/c22-16-7-3-5-14-18(16)20(26-19(14)29)8-10-27(11-9-20)17(28)12-13-4-1-2-6-15(13)21(23,24)25/h1-7H,8-12H2,(H,26,29)
InChIKeyQQZIAKKFZNTSMF-UHFFFAOYSA-N
MW467.29 g/mol
LogP4.27
Rot. Bonds2

About 4-bromo-1'-[2-[2-(trifluoromethyl)phenyl]acetyl]spiro[2H-isoindole-3,4'-piperidine]-1-one

4-bromo-1'-[2-[2-(trifluoromethyl)phenyl]acetyl]spiro[2H-isoindole-3,4'-piperidine]-1-one (PubChem CID 58295741) has the molecular formula C21H18BrF3N2O2 and a molecular weight of 467.29 g/mol. Its IUPAC name is 4-bromo-1'-[2-[2-(trifluoromethyl)phenyl]acetyl]spiro[2H-isoindole-3,4'-piperidine]-1-one.

Molecular Properties

Compound Name4-bromo-1'-[2-[2-(trifluoromethyl)phenyl]acetyl]spiro[2H-isoindole-3,4'-piperidine]-1-one
PubChem CID58295741
Molecular FormulaC21H18BrF3N2O2
Molecular Weight467.29 g/mol
Exact Mass466.05
IUPAC Name4-bromo-1'-[2-[2-(trifluoromethyl)phenyl]acetyl]spiro[2H-isoindole-3,4'-piperidine]-1-one
SMILESO=C1NC2(CCN(C(=O)Cc3ccccc3C(F)(F)F)CC2)c2c(Br)cccc21
InChIInChI=1S/C21H18BrF3N2O2/c22-16-7-3-5-14-18(16)20(26-19(14)29)8-10-27(11-9-20)17(28)12-13-4-1-2-6-15(13)21(23,24)25/h1-7H,8-12H2,(H,26,29)
InChIKeyQQZIAKKFZNTSMF-UHFFFAOYSA-N
XLogP4.27
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.29
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1'-[2-[2-(trifluoromethyl)phenyl]acetyl]spiro[2H-isoindole-3,4'-piperidine]-1-one?
The IUPAC name of 4-bromo-1'-[2-[2-(trifluoromethyl)phenyl]acetyl]spiro[2H-isoindole-3,4'-piperidine]-1-one (CID 58295741) is 4-bromo-1'-[2-[2-(trifluoromethyl)phenyl]acetyl]spiro[2H-isoindole-3,4'-piperidine]-1-one.
What is the SMILES notation for 4-bromo-1'-[2-[2-(trifluoromethyl)phenyl]acetyl]spiro[2H-isoindole-3,4'-piperidine]-1-one?
The canonical SMILES for 4-bromo-1'-[2-[2-(trifluoromethyl)phenyl]acetyl]spiro[2H-isoindole-3,4'-piperidine]-1-one is O=C1NC2(CCN(C(=O)Cc3ccccc3C(F)(F)F)CC2)c2c(Br)cccc21.
What is the InChIKey of 4-bromo-1'-[2-[2-(trifluoromethyl)phenyl]acetyl]spiro[2H-isoindole-3,4'-piperidine]-1-one?
The InChIKey is QQZIAKKFZNTSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrF3N2O2/c22-16-7-3-5-14-18(16)20(26-19(14)29)8-10-27(11-9-20)17(28)12-13-4-1-2-6-15(13)21(23,24)25/h1-7H,8-12H2,(H,26,29).
What are the key properties of 4-bromo-1'-[2-[2-(trifluoromethyl)phenyl]acetyl]spiro[2H-isoindole-3,4'-piperidine]-1-one?
4-bromo-1'-[2-[2-(trifluoromethyl)phenyl]acetyl]spiro[2H-isoindole-3,4'-piperidine]-1-one has a molecular weight of 467.29 g/mol, XLogP of 4.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1'-[2-[2-(trifluoromethyl)phenyl]acetyl]spiro[2H-isoindole-3,4'-piperidine]-1-one is sourced from PubChem (CID 58295741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).