2-[1'-(2-ethylbutanoyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-N-pyridin-3-ylacetamide;2,2,2-trifluoroacetic acid

C28H34F3N3O5 — CID 155844243

IUPAC2-[1'-(2-ethylbutanoyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-N-pyridin-3-ylacetamide;2,2,2-trifluoroacetic acid
SMILESCCC(CC)C(=O)N1CCC2(CC1)CC(CC(=O)Nc1cccnc1)c1ccccc1O2.O=C(O)C(F)(F)F
InChIInChI=1S/C26H33N3O3.C2HF3O2/c1-3-19(4-2)25(31)29-14-11-26(12-15-29)17-20(22-9-5-6-10-23(22)32-26)16-24(30)28-21-8-7-13-27-18-21;3-2(4,5)1(6)7/h5-10,13,18-20H,3-4,11-12,14-17H2,1-2H3,(H,28,30);(H,6,7)
InChIKeyLQISOYMCZFRPKX-UHFFFAOYSA-N
MW549.59 g/mol
LogP5.41
Rot. Bonds6

About 2-[1'-(2-ethylbutanoyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-N-pyridin-3-ylacetamide;2,2,2-trifluoroacetic acid

2-[1'-(2-ethylbutanoyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-N-pyridin-3-ylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 155844243) has the molecular formula C28H34F3N3O5 and a molecular weight of 549.59 g/mol. Its IUPAC name is 2-[1'-(2-ethylbutanoyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-N-pyridin-3-ylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[1'-(2-ethylbutanoyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-N-pyridin-3-ylacetamide;2,2,2-trifluoroacetic acid
PubChem CID155844243
Molecular FormulaC28H34F3N3O5
Molecular Weight549.59 g/mol
Exact Mass549.25
IUPAC Name2-[1'-(2-ethylbutanoyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-N-pyridin-3-ylacetamide;2,2,2-trifluoroacetic acid
SMILESCCC(CC)C(=O)N1CCC2(CC1)CC(CC(=O)Nc1cccnc1)c1ccccc1O2.O=C(O)C(F)(F)F
InChIInChI=1S/C26H33N3O3.C2HF3O2/c1-3-19(4-2)25(31)29-14-11-26(12-15-29)17-20(22-9-5-6-10-23(22)32-26)16-24(30)28-21-8-7-13-27-18-21;3-2(4,5)1(6)7/h5-10,13,18-20H,3-4,11-12,14-17H2,1-2H3,(H,28,30);(H,6,7)
InChIKeyLQISOYMCZFRPKX-UHFFFAOYSA-N
XLogP5.41
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.59
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1'-(3-methylfuran-2-carbonyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-N-pyridin-3-ylacetamide;2,2,2-trifluoroacetic acid
CID 155835890
N-methyl-2-[1'-(pyridine-3-carbonyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide;2,2,2-trifluoroacetic acid
CID 155847775
N-propan-2-yl-2-[(4R)-1'-(pyridine-3-carbonyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide
CID 97376457
N-(cyclopropylmethyl)-2-[1'-(pyridine-4-carbonyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide;2,2,2-trifluoroacetic acid
CID 155852859
N-cyclopropyl-2-[1'-(pyridine-3-carbonyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide
CID 131644974
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
N-(2-methylpropyl)-2-[(4R)-1'-(pyrazine-2-carbonyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide
CID 97376654
N-(cyclopropylmethyl)-2-[1'-(pyridine-3-carbonyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide
CID 131645417
N-propan-2-yl-2-[1'-(pyridine-4-carbonyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide
CID 131646412
N-cyclobutyl-2-[1'-(cyclopropylmethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide;2,2,2-trifluoroacetic acid
CID 155841808
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-(1'-acetylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155842764

Frequently Asked Questions

What is the IUPAC name of 2-[1'-(2-ethylbutanoyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-N-pyridin-3-ylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[1'-(2-ethylbutanoyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-N-pyridin-3-ylacetamide;2,2,2-trifluoroacetic acid (CID 155844243) is 2-[1'-(2-ethylbutanoyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-N-pyridin-3-ylacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[1'-(2-ethylbutanoyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-N-pyridin-3-ylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[1'-(2-ethylbutanoyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-N-pyridin-3-ylacetamide;2,2,2-trifluoroacetic acid is CCC(CC)C(=O)N1CCC2(CC1)CC(CC(=O)Nc1cccnc1)c1ccccc1O2.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[1'-(2-ethylbutanoyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-N-pyridin-3-ylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is LQISOYMCZFRPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3.C2HF3O2/c1-3-19(4-2)25(31)29-14-11-26(12-15-29)17-20(22-9-5-6-10-23(22)32-26)16-24(30)28-21-8-7-13-27-18-21;3-2(4,5)1(6)7/h5-10,13,18-20H,3-4,11-12,14-17H2,1-2H3,(H,28,30);(H,6,7).
What are the key properties of 2-[1'-(2-ethylbutanoyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-N-pyridin-3-ylacetamide;2,2,2-trifluoroacetic acid?
2-[1'-(2-ethylbutanoyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-N-pyridin-3-ylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 549.59 g/mol, XLogP of 5.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1'-(2-ethylbutanoyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-N-pyridin-3-ylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155844243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).