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

C22H16F3N5O3 — CID 23599286

IUPAC5-[3,5-dioxo-8-[2-(trifluoromethyl)benzoyl]-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylpyridine-2-carbonitrile
SMILESCc1cc(N2C(=O)C3C4CC(CN4C(=O)c4ccccc4C(F)(F)F)N3C2=O)cnc1C#N
InChIInChI=1S/C22H16F3N5O3/c1-11-6-12(9-27-16(11)8-26)30-20(32)18-17-7-13(29(18)21(30)33)10-28(17)19(31)14-4-2-3-5-15(14)22(23,24)25/h2-6,9,13,17-18H,7,10H2,1H3
InChIKeyYCJUUTJMNLIICD-UHFFFAOYSA-N
MW455.40 g/mol
LogP2.71
Rot. Bonds2

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

5-[3,5-dioxo-8-[2-(trifluoromethyl)benzoyl]-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylpyridine-2-carbonitrile (PubChem CID 23599286) has the molecular formula C22H16F3N5O3 and a molecular weight of 455.40 g/mol. Its IUPAC name is 5-[3,5-dioxo-8-[2-(trifluoromethyl)benzoyl]-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylpyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[3,5-dioxo-8-[2-(trifluoromethyl)benzoyl]-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylpyridine-2-carbonitrile
PubChem CID23599286
Molecular FormulaC22H16F3N5O3
Molecular Weight455.40 g/mol
Exact Mass455.12
IUPAC Name5-[3,5-dioxo-8-[2-(trifluoromethyl)benzoyl]-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylpyridine-2-carbonitrile
SMILESCc1cc(N2C(=O)C3C4CC(CN4C(=O)c4ccccc4C(F)(F)F)N3C2=O)cnc1C#N
InChIInChI=1S/C22H16F3N5O3/c1-11-6-12(9-27-16(11)8-26)30-20(32)18-17-7-13(29(18)21(30)33)10-28(17)19(31)14-4-2-3-5-15(14)22(23,24)25/h2-6,9,13,17-18H,7,10H2,1H3
InChIKeyYCJUUTJMNLIICD-UHFFFAOYSA-N
XLogP2.71
TPSA97.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.40
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[3,5-dioxo-8-[2-(trifluoromethyl)benzoyl]-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylpyridine-2-carbonitrile 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 5-[3,5-dioxo-8-[2-(trifluoromethyl)benzoyl]-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylpyridine-2-carbonitrile?
The IUPAC name of 5-[3,5-dioxo-8-[2-(trifluoromethyl)benzoyl]-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylpyridine-2-carbonitrile (CID 23599286) is 5-[3,5-dioxo-8-[2-(trifluoromethyl)benzoyl]-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylpyridine-2-carbonitrile.
What is the SMILES notation for 5-[3,5-dioxo-8-[2-(trifluoromethyl)benzoyl]-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylpyridine-2-carbonitrile?
The canonical SMILES for 5-[3,5-dioxo-8-[2-(trifluoromethyl)benzoyl]-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylpyridine-2-carbonitrile is Cc1cc(N2C(=O)C3C4CC(CN4C(=O)c4ccccc4C(F)(F)F)N3C2=O)cnc1C#N.
What is the InChIKey of 5-[3,5-dioxo-8-[2-(trifluoromethyl)benzoyl]-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylpyridine-2-carbonitrile?
The InChIKey is YCJUUTJMNLIICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N5O3/c1-11-6-12(9-27-16(11)8-26)30-20(32)18-17-7-13(29(18)21(30)33)10-28(17)19(31)14-4-2-3-5-15(14)22(23,24)25/h2-6,9,13,17-18H,7,10H2,1H3.
What are the key properties of 5-[3,5-dioxo-8-[2-(trifluoromethyl)benzoyl]-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylpyridine-2-carbonitrile?
5-[3,5-dioxo-8-[2-(trifluoromethyl)benzoyl]-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylpyridine-2-carbonitrile has a molecular weight of 455.40 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-dioxo-8-[2-(trifluoromethyl)benzoyl]-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylpyridine-2-carbonitrile is sourced from PubChem (CID 23599286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).