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

C22H25F3N4O3 — CID 118742371

IUPAC2-[(3-methylphenyl)methyl]-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
SMILESCc1cccc(CN2CCC3(CCN(c4ncccn4)CC3)C2=O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24N4O.C2HF3O2/c1-16-4-2-5-17(14-16)15-24-13-8-20(18(24)25)6-11-23(12-7-20)19-21-9-3-10-22-19;3-2(4,5)1(6)7/h2-5,9-10,14H,6-8,11-13,15H2,1H3;(H,6,7)
InChIKeyBRDMXADAMVBIJB-UHFFFAOYSA-N
MW450.46 g/mol
LogP3.44
Rot. Bonds3

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

2-[(3-methylphenyl)methyl]-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 118742371) has the molecular formula C22H25F3N4O3 and a molecular weight of 450.46 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methyl]-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(3-methylphenyl)methyl]-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
PubChem CID118742371
Molecular FormulaC22H25F3N4O3
Molecular Weight450.46 g/mol
Exact Mass450.19
IUPAC Name2-[(3-methylphenyl)methyl]-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
SMILESCc1cccc(CN2CCC3(CCN(c4ncccn4)CC3)C2=O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24N4O.C2HF3O2/c1-16-4-2-5-17(14-16)15-24-13-8-20(18(24)25)6-11-23(12-7-20)19-21-9-3-10-22-19;3-2(4,5)1(6)7/h2-5,9-10,14H,6-8,11-13,15H2,1H3;(H,6,7)
InChIKeyBRDMXADAMVBIJB-UHFFFAOYSA-N
XLogP3.44
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methyl]-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(3-methylphenyl)methyl]-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (CID 118742371) is 2-[(3-methylphenyl)methyl]-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(3-methylphenyl)methyl]-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(3-methylphenyl)methyl]-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is Cc1cccc(CN2CCC3(CCN(c4ncccn4)CC3)C2=O)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(3-methylphenyl)methyl]-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is BRDMXADAMVBIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O.C2HF3O2/c1-16-4-2-5-17(14-16)15-24-13-8-20(18(24)25)6-11-23(12-7-20)19-21-9-3-10-22-19;3-2(4,5)1(6)7/h2-5,9-10,14H,6-8,11-13,15H2,1H3;(H,6,7).
What are the key properties of 2-[(3-methylphenyl)methyl]-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
2-[(3-methylphenyl)methyl]-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 450.46 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methyl]-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).