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)

C26H28F6N4O6 — CID 155862762

IUPAC2-(3,5-dimethylbenzoyl)-6-methyl-9-pyridin-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;bis(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.O=C(O)C(F)(F)F
InChIInChI=1S/C22H26N4O2.2C2HF3O2/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;2*3-2(4,5)1(6)7/h4-5,7,9-12H,6,8,13-15H2,1-3H3;2*(H,6,7)
InChIKeyPCNIRUAHDFXVPA-UHFFFAOYSA-N
MW606.52 g/mol
LogP3.53
Rot. Bonds2

About 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)

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) (PubChem CID 155862762) has the molecular formula C26H28F6N4O6 and a molecular weight of 606.52 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;bis(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;bis(2,2,2-trifluoroacetic acid)
PubChem CID155862762
Molecular FormulaC26H28F6N4O6
Molecular Weight606.52 g/mol
Exact Mass606.19
IUPAC Name2-(3,5-dimethylbenzoyl)-6-methyl-9-pyridin-3-yl-2,6,9-triazaspiro[4.5]decan-8-one;bis(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.O=C(O)C(F)(F)F
InChIInChI=1S/C22H26N4O2.2C2HF3O2/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;2*3-2(4,5)1(6)7/h4-5,7,9-12H,6,8,13-15H2,1-3H3;2*(H,6,7)
InChIKeyPCNIRUAHDFXVPA-UHFFFAOYSA-N
XLogP3.53
TPSA131.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.52
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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;bis(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;bis(2,2,2-trifluoroacetic acid) (CID 155862762) is 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).
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;bis(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;bis(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.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;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is PCNIRUAHDFXVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2.2C2HF3O2/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;2*3-2(4,5)1(6)7/h4-5,7,9-12H,6,8,13-15H2,1-3H3;2*(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;bis(2,2,2-trifluoroacetic acid)?
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) has a molecular weight of 606.52 g/mol, XLogP of 3.53, 2 rotatable bonds, 2 hydrogen bond donors, and 6 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;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155862762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).