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

C22H17F3N4O2 — CID 10180821

IUPAC4-(8-benzyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2C(=O)C3C4CC(CN4Cc4ccccc4)N3C2=O)cc1C(F)(F)F
InChIInChI=1S/C22H17F3N4O2/c23-22(24,25)17-8-15(7-6-14(17)10-26)29-20(30)19-18-9-16(28(19)21(29)31)12-27(18)11-13-4-2-1-3-5-13/h1-8,16,18-19H,9,11-12H2
InChIKeyUDFTVRTYOMDNDE-UHFFFAOYSA-N
MW426.40 g/mol
LogP3.37
Rot. Bonds3

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

4-(8-benzyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl)-2-(trifluoromethyl)benzonitrile (PubChem CID 10180821) has the molecular formula C22H17F3N4O2 and a molecular weight of 426.40 g/mol. Its IUPAC name is 4-(8-benzyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(8-benzyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl)-2-(trifluoromethyl)benzonitrile
PubChem CID10180821
Molecular FormulaC22H17F3N4O2
Molecular Weight426.40 g/mol
Exact Mass426.13
IUPAC Name4-(8-benzyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2C(=O)C3C4CC(CN4Cc4ccccc4)N3C2=O)cc1C(F)(F)F
InChIInChI=1S/C22H17F3N4O2/c23-22(24,25)17-8-15(7-6-14(17)10-26)29-20(30)19-18-9-16(28(19)21(29)31)12-27(18)11-13-4-2-1-3-5-13/h1-8,16,18-19H,9,11-12H2
InChIKeyUDFTVRTYOMDNDE-UHFFFAOYSA-N
XLogP3.37
TPSA67.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(8-benzyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(8-benzyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl)-2-(trifluoromethyl)benzonitrile (CID 10180821) is 4-(8-benzyl-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-benzyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(8-benzyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl)-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(N2C(=O)C3C4CC(CN4Cc4ccccc4)N3C2=O)cc1C(F)(F)F.
What is the InChIKey of 4-(8-benzyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl)-2-(trifluoromethyl)benzonitrile?
The InChIKey is UDFTVRTYOMDNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O2/c23-22(24,25)17-8-15(7-6-14(17)10-26)29-20(30)19-18-9-16(28(19)21(29)31)12-27(18)11-13-4-2-1-3-5-13/h1-8,16,18-19H,9,11-12H2.
What are the key properties of 4-(8-benzyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl)-2-(trifluoromethyl)benzonitrile?
4-(8-benzyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl)-2-(trifluoromethyl)benzonitrile has a molecular weight of 426.40 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-benzyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 10180821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).