8-[(3,5-dimethylphenyl)methyl]-2-pyrimidin-5-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid

C23H27F3N4O3 — CID 155827727

About 8-[(3,5-dimethylphenyl)methyl]-2-pyrimidin-5-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid

8-[(3,5-dimethylphenyl)methyl]-2-pyrimidin-5-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155827727) has the molecular formula C23H27F3N4O3 and a molecular weight of 464.49 g/mol. Its IUPAC name is 8-[(3,5-dimethylphenyl)methyl]-2-pyrimidin-5-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 8-[(3,5-dimethylphenyl)methyl]-2-pyrimidin-5-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
• PubChem CID: 155827727
• Molecular Formula: C23H27F3N4O3
• Molecular Weight: 464.49 g/mol
• Exact Mass: 464.20
• IUPAC Name: 8-[(3,5-dimethylphenyl)methyl]-2-pyrimidin-5-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
• SMILES: Cc1cc(C)cc(CN2CCC3(CC2)CCN(c2cncnc2)C3=O)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H26N4O.C2HF3O2/c1-16-9-17(2)11-18(10-16)14-24-6-3-21(4-7-24)5-8-25(20(21)26)19-12-22-15-23-13-19;3-2(4,5)1(6)7/h9-13,15H,3-8,14H2,1-2H3;(H,6,7)
• InChIKey: MOHNVTBTAAMSSU-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 86.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.49
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8-[(3,5-dimethylphenyl)methyl]-2-pyrimidin-5-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 8-[(3,5-dimethylphenyl)methyl]-2-pyrimidin-5-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (CID 155827727) is 8-[(3,5-dimethylphenyl)methyl]-2-pyrimidin-5-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 8-[(3,5-dimethylphenyl)methyl]-2-pyrimidin-5-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 8-[(3,5-dimethylphenyl)methyl]-2-pyrimidin-5-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is Cc1cc(C)cc(CN2CCC3(CC2)CCN(c2cncnc2)C3=O)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 8-[(3,5-dimethylphenyl)methyl]-2-pyrimidin-5-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?

The InChIKey is MOHNVTBTAAMSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O.C2HF3O2/c1-16-9-17(2)11-18(10-16)14-24-6-3-21(4-7-24)5-8-25(20(21)26)19-12-22-15-23-13-19;3-2(4,5)1(6)7/h9-13,15H,3-8,14H2,1-2H3;(H,6,7).

What are the key properties of 8-[(3,5-dimethylphenyl)methyl]-2-pyrimidin-5-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?

8-[(3,5-dimethylphenyl)methyl]-2-pyrimidin-5-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 464.49 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(3,5-dimethylphenyl)methyl]-2-pyrimidin-5-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155827727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).