4-(3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl)-2-(trifluoromethyl)benzonitrile

C15H11F3N4O2 — CID 10268652

IUPAC4-(3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2C(=O)C3C4CC(CN4)N3C2=O)cc1C(F)(F)F
InChIInChI=1S/C15H11F3N4O2/c16-15(17,18)10-3-8(2-1-7(10)5-19)22-13(23)12-11-4-9(6-20-11)21(12)14(22)24/h1-3,9,11-12,20H,4,6H2
InChIKeyNBUATGUIEKDGKN-UHFFFAOYSA-N
MW336.27 g/mol
LogP1.46
Rot. Bonds1

About 4-(3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl)-2-(trifluoromethyl)benzonitrile

4-(3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl)-2-(trifluoromethyl)benzonitrile (PubChem CID 10268652) has the molecular formula C15H11F3N4O2 and a molecular weight of 336.27 g/mol. Its IUPAC name is 4-(3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl)-2-(trifluoromethyl)benzonitrile
PubChem CID10268652
Molecular FormulaC15H11F3N4O2
Molecular Weight336.27 g/mol
Exact Mass336.08
IUPAC Name4-(3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2C(=O)C3C4CC(CN4)N3C2=O)cc1C(F)(F)F
InChIInChI=1S/C15H11F3N4O2/c16-15(17,18)10-3-8(2-1-7(10)5-19)22-13(23)12-11-4-9(6-20-11)21(12)14(22)24/h1-3,9,11-12,20H,4,6H2
InChIKeyNBUATGUIEKDGKN-UHFFFAOYSA-N
XLogP1.46
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.27
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl)-2-(trifluoromethyl)benzonitrile 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-(3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl)-2-(trifluoromethyl)benzonitrile (CID 10268652) is 4-(3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl)-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(N2C(=O)C3C4CC(CN4)N3C2=O)cc1C(F)(F)F.
What is the InChIKey of 4-(3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl)-2-(trifluoromethyl)benzonitrile?
The InChIKey is NBUATGUIEKDGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N4O2/c16-15(17,18)10-3-8(2-1-7(10)5-19)22-13(23)12-11-4-9(6-20-11)21(12)14(22)24/h1-3,9,11-12,20H,4,6H2.
What are the key properties of 4-(3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl)-2-(trifluoromethyl)benzonitrile?
4-(3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl)-2-(trifluoromethyl)benzonitrile has a molecular weight of 336.27 g/mol, XLogP of 1.46, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 10268652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).