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

C22H18BrF3N2O2 — CID 67223703

IUPAC4-bromo-1'-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[2H-isoindole-3,4'-piperidine]-1-one
SMILESO=C1NC2(CCN(C(=O)C=Cc3ccccc3C(F)(F)F)CC2)c2c(Br)cccc21
InChIInChI=1S/C22H18BrF3N2O2/c23-17-7-3-5-15-19(17)21(27-20(15)30)10-12-28(13-11-21)18(29)9-8-14-4-1-2-6-16(14)22(24,25)26/h1-9H,10-13H2,(H,27,30)
InChIKeyDQGKUJFEEVMYFG-UHFFFAOYSA-N
MW479.30 g/mol
LogP4.74
Rot. Bonds2

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

4-bromo-1'-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[2H-isoindole-3,4'-piperidine]-1-one (PubChem CID 67223703) has the molecular formula C22H18BrF3N2O2 and a molecular weight of 479.30 g/mol. Its IUPAC name is 4-bromo-1'-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[2H-isoindole-3,4'-piperidine]-1-one.

Molecular Properties

Compound Name4-bromo-1'-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[2H-isoindole-3,4'-piperidine]-1-one
PubChem CID67223703
Molecular FormulaC22H18BrF3N2O2
Molecular Weight479.30 g/mol
Exact Mass478.05
IUPAC Name4-bromo-1'-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[2H-isoindole-3,4'-piperidine]-1-one
SMILESO=C1NC2(CCN(C(=O)C=Cc3ccccc3C(F)(F)F)CC2)c2c(Br)cccc21
InChIInChI=1S/C22H18BrF3N2O2/c23-17-7-3-5-15-19(17)21(27-20(15)30)10-12-28(13-11-21)18(29)9-8-14-4-1-2-6-16(14)22(24,25)26/h1-9H,10-13H2,(H,27,30)
InChIKeyDQGKUJFEEVMYFG-UHFFFAOYSA-N
XLogP4.74
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.30
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1'-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[2H-isoindole-3,4'-piperidine]-1-one?
The IUPAC name of 4-bromo-1'-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[2H-isoindole-3,4'-piperidine]-1-one (CID 67223703) is 4-bromo-1'-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[2H-isoindole-3,4'-piperidine]-1-one.
What is the SMILES notation for 4-bromo-1'-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[2H-isoindole-3,4'-piperidine]-1-one?
The canonical SMILES for 4-bromo-1'-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[2H-isoindole-3,4'-piperidine]-1-one is O=C1NC2(CCN(C(=O)C=Cc3ccccc3C(F)(F)F)CC2)c2c(Br)cccc21.
What is the InChIKey of 4-bromo-1'-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[2H-isoindole-3,4'-piperidine]-1-one?
The InChIKey is DQGKUJFEEVMYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrF3N2O2/c23-17-7-3-5-15-19(17)21(27-20(15)30)10-12-28(13-11-21)18(29)9-8-14-4-1-2-6-16(14)22(24,25)26/h1-9H,10-13H2,(H,27,30).
What are the key properties of 4-bromo-1'-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[2H-isoindole-3,4'-piperidine]-1-one?
4-bromo-1'-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[2H-isoindole-3,4'-piperidine]-1-one has a molecular weight of 479.30 g/mol, XLogP of 4.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1'-[3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]spiro[2H-isoindole-3,4'-piperidine]-1-one is sourced from PubChem (CID 67223703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).