4-[(1S,6R,7S)-8-benzoyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile

C22H15F3N4O3 — CID 23599037

IUPAC4-[(1S,6R,7S)-8-benzoyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H](CN4C(=O)c4ccccc4)N3C2=O)cc1C(F)(F)F
InChIInChI=1S/C22H15F3N4O3/c23-22(24,25)16-8-14(7-6-13(16)10-26)29-20(31)18-17-9-15(28(18)21(29)32)11-27(17)19(30)12-4-2-1-3-5-12/h1-8,15,17-18H,9,11H2/t15-,17-,18+/m0/s1
InChIKeyVCKCSTNIXSJIQO-RYQLBKOJSA-N
MW440.38 g/mol
LogP3.01
Rot. Bonds2

About 4-[(1S,6R,7S)-8-benzoyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile

4-[(1S,6R,7S)-8-benzoyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 23599037) has the molecular formula C22H15F3N4O3 and a molecular weight of 440.38 g/mol. Its IUPAC name is 4-[(1S,6R,7S)-8-benzoyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(1S,6R,7S)-8-benzoyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID23599037
Molecular FormulaC22H15F3N4O3
Molecular Weight440.38 g/mol
Exact Mass440.11
IUPAC Name4-[(1S,6R,7S)-8-benzoyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H](CN4C(=O)c4ccccc4)N3C2=O)cc1C(F)(F)F
InChIInChI=1S/C22H15F3N4O3/c23-22(24,25)16-8-14(7-6-13(16)10-26)29-20(31)18-17-9-15(28(18)21(29)32)11-27(17)19(30)12-4-2-1-3-5-12/h1-8,15,17-18H,9,11H2/t15-,17-,18+/m0/s1
InChIKeyVCKCSTNIXSJIQO-RYQLBKOJSA-N
XLogP3.01
TPSA84.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.38
LogP ≤ 53.01
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-[(1S,6R,7S)-8-benzoyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(1S,6R,7S)-8-benzoyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile (CID 23599037) is 4-[(1S,6R,7S)-8-benzoyl-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-[(1S,6R,7S)-8-benzoyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(1S,6R,7S)-8-benzoyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(N2C(=O)[C@H]3[C@@H]4C[C@@H](CN4C(=O)c4ccccc4)N3C2=O)cc1C(F)(F)F.
What is the InChIKey of 4-[(1S,6R,7S)-8-benzoyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is VCKCSTNIXSJIQO-RYQLBKOJSA-N. The full InChI is InChI=1S/C22H15F3N4O3/c23-22(24,25)16-8-14(7-6-13(16)10-26)29-20(31)18-17-9-15(28(18)21(29)32)11-27(17)19(30)12-4-2-1-3-5-12/h1-8,15,17-18H,9,11H2/t15-,17-,18+/m0/s1.
What are the key properties of 4-[(1S,6R,7S)-8-benzoyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile?
4-[(1S,6R,7S)-8-benzoyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 440.38 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,6R,7S)-8-benzoyl-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 23599037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).