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

C22H13F5N4O3 — CID 23599236

IUPAC4-[8-(3,5-difluorobenzoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2C(=O)C3C4CC(CN4C(=O)c4cc(F)cc(F)c4)N3C2=O)cc1C(F)(F)F
InChIInChI=1S/C22H13F5N4O3/c23-12-3-11(4-13(24)5-12)19(32)29-9-15-7-17(29)18-20(33)31(21(34)30(15)18)14-2-1-10(8-28)16(6-14)22(25,26)27/h1-6,15,17-18H,7,9H2
InChIKeyIPYUSDULQHTRTI-UHFFFAOYSA-N
MW476.36 g/mol
LogP3.29
Rot. Bonds2

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

4-[8-(3,5-difluorobenzoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 23599236) has the molecular formula C22H13F5N4O3 and a molecular weight of 476.36 g/mol. Its IUPAC name is 4-[8-(3,5-difluorobenzoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[8-(3,5-difluorobenzoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID23599236
Molecular FormulaC22H13F5N4O3
Molecular Weight476.36 g/mol
Exact Mass476.09
IUPAC Name4-[8-(3,5-difluorobenzoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2C(=O)C3C4CC(CN4C(=O)c4cc(F)cc(F)c4)N3C2=O)cc1C(F)(F)F
InChIInChI=1S/C22H13F5N4O3/c23-12-3-11(4-13(24)5-12)19(32)29-9-15-7-17(29)18-20(33)31(21(34)30(15)18)14-2-1-10(8-28)16(6-14)22(25,26)27/h1-6,15,17-18H,7,9H2
InChIKeyIPYUSDULQHTRTI-UHFFFAOYSA-N
XLogP3.29
TPSA84.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.36
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[8-(3,5-difluorobenzoyl)-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-[8-(3,5-difluorobenzoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[8-(3,5-difluorobenzoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile (CID 23599236) is 4-[8-(3,5-difluorobenzoyl)-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-[8-(3,5-difluorobenzoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[8-(3,5-difluorobenzoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(N2C(=O)C3C4CC(CN4C(=O)c4cc(F)cc(F)c4)N3C2=O)cc1C(F)(F)F.
What is the InChIKey of 4-[8-(3,5-difluorobenzoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is IPYUSDULQHTRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F5N4O3/c23-12-3-11(4-13(24)5-12)19(32)29-9-15-7-17(29)18-20(33)31(21(34)30(15)18)14-2-1-10(8-28)16(6-14)22(25,26)27/h1-6,15,17-18H,7,9H2.
What are the key properties of 4-[8-(3,5-difluorobenzoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile?
4-[8-(3,5-difluorobenzoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 476.36 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(3,5-difluorobenzoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 23599236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).