1-(1'-benzylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl)-2,2,2-trifluoroethanone

C22H23F3N2O — CID 121359829

IUPAC1-(1'-benzylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl)-2,2,2-trifluoroethanone
SMILESO=C(N1CCc2ccccc2C12CCN(Cc1ccccc1)CC2)C(F)(F)F
InChIInChI=1S/C22H23F3N2O/c23-22(24,25)20(28)27-13-10-18-8-4-5-9-19(18)21(27)11-14-26(15-12-21)16-17-6-2-1-3-7-17/h1-9H,10-16H2
InChIKeyVRXMJBPORSVUFA-UHFFFAOYSA-N
MW388.43 g/mol
LogP4.12
Rot. Bonds2

About 1-(1'-benzylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl)-2,2,2-trifluoroethanone

1-(1'-benzylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl)-2,2,2-trifluoroethanone (PubChem CID 121359829) has the molecular formula C22H23F3N2O and a molecular weight of 388.43 g/mol. Its IUPAC name is 1-(1'-benzylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(1'-benzylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl)-2,2,2-trifluoroethanone
PubChem CID121359829
Molecular FormulaC22H23F3N2O
Molecular Weight388.43 g/mol
Exact Mass388.18
IUPAC Name1-(1'-benzylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl)-2,2,2-trifluoroethanone
SMILESO=C(N1CCc2ccccc2C12CCN(Cc1ccccc1)CC2)C(F)(F)F
InChIInChI=1S/C22H23F3N2O/c23-22(24,25)20(28)27-13-10-18-8-4-5-9-19(18)21(27)11-14-26(15-12-21)16-17-6-2-1-3-7-17/h1-9H,10-16H2
InChIKeyVRXMJBPORSVUFA-UHFFFAOYSA-N
XLogP4.12
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(1'-benzylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl)-2,2,2-trifluoroethanone with MolForge

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Related Compounds

2-hydroxy-1-[1'-(2-phenylethyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]ethanone
CID 121350884
2-methoxy-1-[1'-(2-phenylethyl)spiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl]ethanone
CID 121359978
2-(1-benzyl-4-hydroxypiperidin-4-yl)-2,2-difluoroacetic acid
CID 62399064
1'-[(4-fluorophenyl)methyl]-5-methylspiro[1,2-dihydroindene-3,4'-piperidine];2,2,2-trifluoroacetic acid
CID 155841213
1-benzyl-4-[(2,2,2-trifluoroacetyl)amino]piperidine-4-carboxylic acid;hydrochloride
CID 71758384
1-benzyl-4-[(2,2,2-trifluoroacetyl)amino]piperidine-4-carboxamide
CID 154385489
(3S)-3'-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
CID 26624665
1-benzyl-3-methylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid
CID 159201320
8-benzyl-4-hydroxy-3,4-dimethyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 67901829
1'-benzylspiro[3,4-dihydrothiochromene-2,4'-piperidine] 1-oxide
CID 10782325
1-(4-benzylpiperazin-1-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one
CID 3089162
(1-benzyl-4-hydroxypiperidin-4-yl)-(1-cyclohexyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 59396561

Frequently Asked Questions

What is the IUPAC name of 1-(1'-benzylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(1'-benzylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl)-2,2,2-trifluoroethanone (CID 121359829) is 1-(1'-benzylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(1'-benzylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(1'-benzylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl)-2,2,2-trifluoroethanone is O=C(N1CCc2ccccc2C12CCN(Cc1ccccc1)CC2)C(F)(F)F.
What is the InChIKey of 1-(1'-benzylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl)-2,2,2-trifluoroethanone?
The InChIKey is VRXMJBPORSVUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O/c23-22(24,25)20(28)27-13-10-18-8-4-5-9-19(18)21(27)11-14-26(15-12-21)16-17-6-2-1-3-7-17/h1-9H,10-16H2.
What are the key properties of 1-(1'-benzylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl)-2,2,2-trifluoroethanone?
1-(1'-benzylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl)-2,2,2-trifluoroethanone has a molecular weight of 388.43 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1'-benzylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 121359829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).