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

C28H28F3N3O6 — CID 155835890

IUPAC2-[1'-(3-methylfuran-2-carbonyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-N-pyridin-3-ylacetamide;2,2,2-trifluoroacetic acid
SMILESCc1ccoc1C(=O)N1CCC2(CC1)CC(CC(=O)Nc1cccnc1)c1ccccc1O2.O=C(O)C(F)(F)F
InChIInChI=1S/C26H27N3O4.C2HF3O2/c1-18-8-14-32-24(18)25(31)29-12-9-26(10-13-29)16-19(21-6-2-3-7-22(21)33-26)15-23(30)28-20-5-4-11-27-17-20;3-2(4,5)1(6)7/h2-8,11,14,17,19H,9-10,12-13,15-16H2,1H3,(H,28,30);(H,6,7)
InChIKeyMTPKHJWDGMDOGA-UHFFFAOYSA-N
MW559.54 g/mol
LogP5.19
Rot. Bonds4

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

2-[1'-(3-methylfuran-2-carbonyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-N-pyridin-3-ylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 155835890) has the molecular formula C28H28F3N3O6 and a molecular weight of 559.54 g/mol. Its IUPAC name is 2-[1'-(3-methylfuran-2-carbonyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-N-pyridin-3-ylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[1'-(3-methylfuran-2-carbonyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-N-pyridin-3-ylacetamide;2,2,2-trifluoroacetic acid
PubChem CID155835890
Molecular FormulaC28H28F3N3O6
Molecular Weight559.54 g/mol
Exact Mass559.19
IUPAC Name2-[1'-(3-methylfuran-2-carbonyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-N-pyridin-3-ylacetamide;2,2,2-trifluoroacetic acid
SMILESCc1ccoc1C(=O)N1CCC2(CC1)CC(CC(=O)Nc1cccnc1)c1ccccc1O2.O=C(O)C(F)(F)F
InChIInChI=1S/C26H27N3O4.C2HF3O2/c1-18-8-14-32-24(18)25(31)29-12-9-26(10-13-29)16-19(21-6-2-3-7-22(21)33-26)15-23(30)28-20-5-4-11-27-17-20;3-2(4,5)1(6)7/h2-8,11,14,17,19H,9-10,12-13,15-16H2,1H3,(H,28,30);(H,6,7)
InChIKeyMTPKHJWDGMDOGA-UHFFFAOYSA-N
XLogP5.19
TPSA121.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.54
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1'-(2-ethylbutanoyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-N-pyridin-3-ylacetamide;2,2,2-trifluoroacetic acid
CID 155844243
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-(cyclopropylmethyl)-2-[1'-(pyridine-4-carbonyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide;2,2,2-trifluoroacetic acid
CID 155852859
N-propan-2-yl-2-[(4R)-1'-(pyridine-3-carbonyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide
CID 97376457
N-cyclopropyl-2-[1'-(pyridine-3-carbonyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide
CID 131644974
N-(cyclopropylmethyl)-2-[1'-(pyridine-3-carbonyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide
CID 131645417
N-methyl-2-[1'-(2-methylfuran-3-carbonyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide
CID 131662944
N-(2-methylpropyl)-2-[(4R)-1'-(pyrazine-2-carbonyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide
CID 97376654
N-propan-2-yl-2-[1'-(pyridine-4-carbonyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide
CID 131646412
2-[1'-(furan-2-carbonyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-N-methylacetamide
CID 131659016
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-[1'-(3-fluoro-4-methylbenzoyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-N-methylacetamide
CID 131662490

Frequently Asked Questions

What is the IUPAC name of 2-[1'-(3-methylfuran-2-carbonyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-N-pyridin-3-ylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 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) is 2-[1'-(3-methylfuran-2-carbonyl)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'-(3-methylfuran-2-carbonyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-N-pyridin-3-ylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[1'-(3-methylfuran-2-carbonyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-N-pyridin-3-ylacetamide;2,2,2-trifluoroacetic acid is Cc1ccoc1C(=O)N1CCC2(CC1)CC(CC(=O)Nc1cccnc1)c1ccccc1O2.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[1'-(3-methylfuran-2-carbonyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-N-pyridin-3-ylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is MTPKHJWDGMDOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4.C2HF3O2/c1-18-8-14-32-24(18)25(31)29-12-9-26(10-13-29)16-19(21-6-2-3-7-22(21)33-26)15-23(30)28-20-5-4-11-27-17-20;3-2(4,5)1(6)7/h2-8,11,14,17,19H,9-10,12-13,15-16H2,1H3,(H,28,30);(H,6,7).
What are the key properties of 2-[1'-(3-methylfuran-2-carbonyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-N-pyridin-3-ylacetamide;2,2,2-trifluoroacetic acid?
2-[1'-(3-methylfuran-2-carbonyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-N-pyridin-3-ylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 559.54 g/mol, XLogP of 5.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1'-(3-methylfuran-2-carbonyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-N-pyridin-3-ylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155835890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).