[4-[[5,7-dioxo-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptan-2-yl]methyl]-3-pyridinyl] benzoate

C25H18F3N3O6S — CID 150344949

IUPAC[4-[[5,7-dioxo-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptan-2-yl]methyl]-3-pyridinyl] benzoate
SMILESO=C(Oc1cnccc1CC1CC12NC(=O)N(c1ccc(S(=O)(=O)C(F)(F)F)cc1)C2=O)c1ccccc1
InChIInChI=1S/C25H18F3N3O6S/c26-25(27,28)38(35,36)19-8-6-18(7-9-19)31-22(33)24(30-23(31)34)13-17(24)12-16-10-11-29-14-20(16)37-21(32)15-4-2-1-3-5-15/h1-11,14,17H,12-13H2,(H,30,34)
InChIKeyGSMLSKQIHQMPBN-UHFFFAOYSA-N
MW545.50 g/mol
LogP3.65
Rot. Bonds6

About [4-[[5,7-dioxo-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptan-2-yl]methyl]-3-pyridinyl] benzoate

[4-[[5,7-dioxo-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptan-2-yl]methyl]-3-pyridinyl] benzoate (PubChem CID 150344949) has the molecular formula C25H18F3N3O6S and a molecular weight of 545.50 g/mol. Its IUPAC name is [4-[[5,7-dioxo-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptan-2-yl]methyl]-3-pyridinyl] benzoate.

Molecular Properties

Compound Name[4-[[5,7-dioxo-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptan-2-yl]methyl]-3-pyridinyl] benzoate
PubChem CID150344949
Molecular FormulaC25H18F3N3O6S
Molecular Weight545.50 g/mol
Exact Mass545.09
IUPAC Name[4-[[5,7-dioxo-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptan-2-yl]methyl]-3-pyridinyl] benzoate
SMILESO=C(Oc1cnccc1CC1CC12NC(=O)N(c1ccc(S(=O)(=O)C(F)(F)F)cc1)C2=O)c1ccccc1
InChIInChI=1S/C25H18F3N3O6S/c26-25(27,28)38(35,36)19-8-6-18(7-9-19)31-22(33)24(30-23(31)34)13-17(24)12-16-10-11-29-14-20(16)37-21(32)15-4-2-1-3-5-15/h1-11,14,17H,12-13H2,(H,30,34)
InChIKeyGSMLSKQIHQMPBN-UHFFFAOYSA-N
XLogP3.65
TPSA122.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.50
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze [4-[[5,7-dioxo-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptan-2-yl]methyl]-3-pyridinyl] benzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[[5,7-dioxo-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptan-2-yl]methyl]-3-pyridinyl] benzoate?
The IUPAC name of [4-[[5,7-dioxo-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptan-2-yl]methyl]-3-pyridinyl] benzoate (CID 150344949) is [4-[[5,7-dioxo-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptan-2-yl]methyl]-3-pyridinyl] benzoate.
What is the SMILES notation for [4-[[5,7-dioxo-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptan-2-yl]methyl]-3-pyridinyl] benzoate?
The canonical SMILES for [4-[[5,7-dioxo-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptan-2-yl]methyl]-3-pyridinyl] benzoate is O=C(Oc1cnccc1CC1CC12NC(=O)N(c1ccc(S(=O)(=O)C(F)(F)F)cc1)C2=O)c1ccccc1.
What is the InChIKey of [4-[[5,7-dioxo-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptan-2-yl]methyl]-3-pyridinyl] benzoate?
The InChIKey is GSMLSKQIHQMPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N3O6S/c26-25(27,28)38(35,36)19-8-6-18(7-9-19)31-22(33)24(30-23(31)34)13-17(24)12-16-10-11-29-14-20(16)37-21(32)15-4-2-1-3-5-15/h1-11,14,17H,12-13H2,(H,30,34).
What are the key properties of [4-[[5,7-dioxo-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptan-2-yl]methyl]-3-pyridinyl] benzoate?
[4-[[5,7-dioxo-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptan-2-yl]methyl]-3-pyridinyl] benzoate has a molecular weight of 545.50 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5,7-dioxo-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptan-2-yl]methyl]-3-pyridinyl] benzoate is sourced from PubChem (CID 150344949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).