2-[1'-[(4-methoxyphenyl)methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

C27H33F3N2O5 — CID 155825340

IUPAC2-[1'-[(4-methoxyphenyl)methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CN2CCC3(CC2)CC(CC(=O)N(C)C)c2ccccc2O3)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H32N2O3.C2HF3O2/c1-26(2)24(28)16-20-17-25(30-23-7-5-4-6-22(20)23)12-14-27(15-13-25)18-19-8-10-21(29-3)11-9-19;3-2(4,5)1(6)7/h4-11,20H,12-18H2,1-3H3;(H,6,7)
InChIKeyGQBWSIWUVMWGDZ-UHFFFAOYSA-N
MW522.56 g/mol
LogP4.71
Rot. Bonds5

About 2-[1'-[(4-methoxyphenyl)methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

2-[1'-[(4-methoxyphenyl)methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 155825340) has the molecular formula C27H33F3N2O5 and a molecular weight of 522.56 g/mol. Its IUPAC name is 2-[1'-[(4-methoxyphenyl)methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[1'-[(4-methoxyphenyl)methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
PubChem CID155825340
Molecular FormulaC27H33F3N2O5
Molecular Weight522.56 g/mol
Exact Mass522.23
IUPAC Name2-[1'-[(4-methoxyphenyl)methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CN2CCC3(CC2)CC(CC(=O)N(C)C)c2ccccc2O3)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H32N2O3.C2HF3O2/c1-26(2)24(28)16-20-17-25(30-23-7-5-4-6-22(20)23)12-14-27(15-13-25)18-19-8-10-21(29-3)11-9-19;3-2(4,5)1(6)7/h4-11,20H,12-18H2,1-3H3;(H,6,7)
InChIKeyGQBWSIWUVMWGDZ-UHFFFAOYSA-N
XLogP4.71
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.56
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(cyclopropylmethyl)-2-[1'-[(4-methoxyphenyl)methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide;2,2,2-trifluoroacetic acid
CID 155845289
2-[(4R)-1'-(furan-2-ylmethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-N,N-dimethylacetamide
CID 97376261
2-[[8-[(4-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 155824417
N,N-dimethyl-2-[1'-(1,3-thiazol-2-ylmethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide
CID 131639689
N,N-diethyl-2-[1'-(pyridin-2-ylmethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
CID 155825351
N-methyl-2-[1'-(pyridin-2-ylmethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
CID 155847773
2-[(4S)-1'-ethylsulfonylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-N,N-dimethylacetamide
CID 97376317
N-cyclobutyl-2-[1'-(cyclopropylmethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide;2,2,2-trifluoroacetic acid
CID 155841808
N-cyclobutyl-2-[1'-(thiophen-2-ylmethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide;2,2,2-trifluoroacetic acid
CID 155833902
N-propan-2-yl-2-[(4R)-1'-(pyridin-4-ylmethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide
CID 97376449
N,N-dimethyl-2-[1'-(thiophen-3-ylmethyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;2,2,2-trifluoroacetic acid
CID 118743828
N-(2-methylpropyl)-2-[(4S)-1'-(pyridin-4-ylmethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide
CID 97376645

Frequently Asked Questions

What is the IUPAC name of 2-[1'-[(4-methoxyphenyl)methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[1'-[(4-methoxyphenyl)methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (CID 155825340) is 2-[1'-[(4-methoxyphenyl)methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[1'-[(4-methoxyphenyl)methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[1'-[(4-methoxyphenyl)methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is COc1ccc(CN2CCC3(CC2)CC(CC(=O)N(C)C)c2ccccc2O3)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[1'-[(4-methoxyphenyl)methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is GQBWSIWUVMWGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3.C2HF3O2/c1-26(2)24(28)16-20-17-25(30-23-7-5-4-6-22(20)23)12-14-27(15-13-25)18-19-8-10-21(29-3)11-9-19;3-2(4,5)1(6)7/h4-11,20H,12-18H2,1-3H3;(H,6,7).
What are the key properties of 2-[1'-[(4-methoxyphenyl)methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
2-[1'-[(4-methoxyphenyl)methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 522.56 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1'-[(4-methoxyphenyl)methyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155825340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).