2-(3,5-dimethylbenzoyl)-6-methyl-9-pyridin-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid

C24H27F3N4O4 — CID 171687921

IUPAC2-(3,5-dimethylbenzoyl)-6-methyl-9-pyridin-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
SMILESCc1cc(C)cc(C(=O)N2CCC3(C2)CN(c2cccnc2)C(=O)CN3C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H26N4O2.C2HF3O2/c1-16-9-17(2)11-18(10-16)21(28)25-8-6-22(14-25)15-26(20(27)13-24(22)3)19-5-4-7-23-12-19;3-2(4,5)1(6)7/h4-5,7,9-12H,6,8,13-15H2,1-3H3;(H,6,7)
InChIKeyNSNBYGSVSDGHHJ-UHFFFAOYSA-N
MW492.50 g/mol
LogP2.90
Rot. Bonds2

About 2-(3,5-dimethylbenzoyl)-6-methyl-9-pyridin-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid

2-(3,5-dimethylbenzoyl)-6-methyl-9-pyridin-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid (PubChem CID 171687921) has the molecular formula C24H27F3N4O4 and a molecular weight of 492.50 g/mol. Its IUPAC name is 2-(3,5-dimethylbenzoyl)-6-methyl-9-pyridin-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(3,5-dimethylbenzoyl)-6-methyl-9-pyridin-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
PubChem CID171687921
Molecular FormulaC24H27F3N4O4
Molecular Weight492.50 g/mol
Exact Mass492.20
IUPAC Name2-(3,5-dimethylbenzoyl)-6-methyl-9-pyridin-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
SMILESCc1cc(C)cc(C(=O)N2CCC3(C2)CN(c2cccnc2)C(=O)CN3C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H26N4O2.C2HF3O2/c1-16-9-17(2)11-18(10-16)21(28)25-8-6-22(14-25)15-26(20(27)13-24(22)3)19-5-4-7-23-12-19;3-2(4,5)1(6)7/h4-5,7,9-12H,6,8,13-15H2,1-3H3;(H,6,7)
InChIKeyNSNBYGSVSDGHHJ-UHFFFAOYSA-N
XLogP2.90
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.50
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,5-dimethylbenzoyl)-6-methyl-9-pyridin-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)
CID 155862762
6-methyl-2-(pyridine-4-carbonyl)-9-pyridin-3-yl-2,6,9-triazaspiro[4.5]decan-8-one
CID 134070557
2-(4-chlorobenzoyl)-6-methyl-9-pyridin-3-yl-2,6,9-triazaspiro[4.5]decan-8-one
CID 131641884
2-(3-chlorobenzoyl)-6-methyl-9-pyridin-3-yl-2,6,9-triazaspiro[4.5]decan-8-one
CID 131658107
2-(2,2-dimethylpropanoyl)-6-methyl-9-pyridin-3-yl-2,6,9-triazaspiro[4.5]decan-8-one
CID 155875816
(5S)-6-methyl-9-pyridin-3-yl-2-(quinoline-6-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one
CID 97373597
6-methyl-2-(5-methylpyrazine-2-carbonyl)-9-pyridin-3-yl-2,6,9-triazaspiro[4.5]decan-8-one
CID 131658532
6-methyl-9-phenyl-2-(pyridine-2-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
CID 171696056
2-(5-ethylpyrimidin-2-yl)-6-methyl-9-pyridin-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)
CID 155855334
2-benzoyl-6-methyl-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one
CID 131638275
6-methyl-9-pyridin-3-yl-2-(thiophen-3-ylmethyl)-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)
CID 171697295
2-(furan-2-carbonyl)-6-methyl-9-phenyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
CID 155862799

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylbenzoyl)-6-methyl-9-pyridin-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(3,5-dimethylbenzoyl)-6-methyl-9-pyridin-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid (CID 171687921) is 2-(3,5-dimethylbenzoyl)-6-methyl-9-pyridin-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(3,5-dimethylbenzoyl)-6-methyl-9-pyridin-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(3,5-dimethylbenzoyl)-6-methyl-9-pyridin-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid is Cc1cc(C)cc(C(=O)N2CCC3(C2)CN(c2cccnc2)C(=O)CN3C)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(3,5-dimethylbenzoyl)-6-methyl-9-pyridin-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid?
The InChIKey is NSNBYGSVSDGHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2.C2HF3O2/c1-16-9-17(2)11-18(10-16)21(28)25-8-6-22(14-25)15-26(20(27)13-24(22)3)19-5-4-7-23-12-19;3-2(4,5)1(6)7/h4-5,7,9-12H,6,8,13-15H2,1-3H3;(H,6,7).
What are the key properties of 2-(3,5-dimethylbenzoyl)-6-methyl-9-pyridin-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid?
2-(3,5-dimethylbenzoyl)-6-methyl-9-pyridin-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid has a molecular weight of 492.50 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylbenzoyl)-6-methyl-9-pyridin-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171687921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).