2-phenyl-1-(2-propan-2-ylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)ethanone;2,2,2-trifluoroacetic acid

C26H31F3N2O3 — CID 155865826

IUPAC2-phenyl-1-(2-propan-2-ylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)ethanone;2,2,2-trifluoroacetic acid
SMILESCC(C)N1Cc2ccccc2C2(CCN(C(=O)Cc3ccccc3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H30N2O.C2HF3O2/c1-19(2)26-17-21-10-6-7-11-22(21)24(18-26)12-14-25(15-13-24)23(27)16-20-8-4-3-5-9-20;3-2(4,5)1(6)7/h3-11,19H,12-18H2,1-2H3;(H,6,7)
InChIKeyLMTBFCFRAOZDFS-UHFFFAOYSA-N
MW476.54 g/mol
LogP4.65
Rot. Bonds3

About 2-phenyl-1-(2-propan-2-ylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)ethanone;2,2,2-trifluoroacetic acid

2-phenyl-1-(2-propan-2-ylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155865826) has the molecular formula C26H31F3N2O3 and a molecular weight of 476.54 g/mol. Its IUPAC name is 2-phenyl-1-(2-propan-2-ylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-phenyl-1-(2-propan-2-ylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)ethanone;2,2,2-trifluoroacetic acid
PubChem CID155865826
Molecular FormulaC26H31F3N2O3
Molecular Weight476.54 g/mol
Exact Mass476.23
IUPAC Name2-phenyl-1-(2-propan-2-ylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)ethanone;2,2,2-trifluoroacetic acid
SMILESCC(C)N1Cc2ccccc2C2(CCN(C(=O)Cc3ccccc3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H30N2O.C2HF3O2/c1-19(2)26-17-21-10-6-7-11-22(21)24(18-26)12-14-25(15-13-24)23(27)16-20-8-4-3-5-9-20;3-2(4,5)1(6)7/h3-11,19H,12-18H2,1-2H3;(H,6,7)
InChIKeyLMTBFCFRAOZDFS-UHFFFAOYSA-N
XLogP4.65
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-phenyl-1-(2-propan-2-yl-1'-pyrimidin-2-ylspiro[4,6-dihydropyrazolo[4,3-c]pyridine-7,4'-piperidine]-5-yl)ethanone;2,2,2-trifluoroacetic acid
CID 155836460
1-(2-methylsulfanylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)-3-[2-(trifluoromethyl)phenyl]propan-1-one
CID 143857071
2,2,2-trifluoro-1-[4-(2-phenylacetyl)piperazin-1-yl]ethanone
CID 108533382
N-methyl-1'-[3-[2-(trifluoromethyl)phenyl]propanoyl]spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-carboxamide
CID 58295807
1-[3-(furan-2-yl)-7-methylspiro[6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-5,4'-piperidine]-1'-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid
CID 155844213
1-(3,3-difluoroazetidin-1-yl)-2-phenylethanone
CID 141369177
1-(1,3-dihydroisoindol-2-yl)-2-phenylethanone
CID 110472108
[1'-(cyclopentylmethyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]-(2-methylcyclopropyl)methanone;2,2,2-trifluoroacetic acid
CID 155830913
1-(7-ethyl-3-methylspiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl)-2-phenylethanone;bis(2,2,2-trifluoroacetic acid)
CID 118745942
(2S)-2-[3-oxo-9-(2-phenylacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
CID 97134904
4-methyl-1-(2-phenylacetyl)piperidine-4-carboxamide
CID 110097823
1-(azetidin-1-yl)-2-phenylethanone
CID 18670940

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-(2-propan-2-ylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-phenyl-1-(2-propan-2-ylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)ethanone;2,2,2-trifluoroacetic acid (CID 155865826) is 2-phenyl-1-(2-propan-2-ylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-phenyl-1-(2-propan-2-ylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-phenyl-1-(2-propan-2-ylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)ethanone;2,2,2-trifluoroacetic acid is CC(C)N1Cc2ccccc2C2(CCN(C(=O)Cc3ccccc3)CC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-phenyl-1-(2-propan-2-ylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is LMTBFCFRAOZDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O.C2HF3O2/c1-19(2)26-17-21-10-6-7-11-22(21)24(18-26)12-14-25(15-13-24)23(27)16-20-8-4-3-5-9-20;3-2(4,5)1(6)7/h3-11,19H,12-18H2,1-2H3;(H,6,7).
What are the key properties of 2-phenyl-1-(2-propan-2-ylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)ethanone;2,2,2-trifluoroacetic acid?
2-phenyl-1-(2-propan-2-ylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 476.54 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-(2-propan-2-ylspiro[1,3-dihydroisoquinoline-4,4'-piperidine]-1'-yl)ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155865826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).