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

C20H10F12N4O3 — CID 58595600

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

4-[(1R,6R)-8-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 58595600) has the molecular formula C20H10F12N4O3 and a molecular weight of 582.30 g/mol. Its IUPAC name is 4-[(1R,6R)-8-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[(1R,6R)-8-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 58595600
• Molecular Formula: C20H10F12N4O3
• Molecular Weight: 582.30 g/mol
• Exact Mass: 582.06
• IUPAC Name: 4-[(1R,6R)-8-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: N#Cc1ccc(N2C(=O)[C@H]3C4C[C@H](CN4C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)N3C2=O)cc1C(F)(F)F
• InChI: InChI=1S/C20H10F12N4O3/c21-16(22,18(26,27)19(28,29)20(30,31)32)14(38)34-6-9-4-11(34)12-13(37)36(15(39)35(9)12)8-2-1-7(5-33)10(3-8)17(23,24)25/h1-3,9,11-12H,4,6H2/t9-,11?,12-/m1/s1
• InChIKey: BYKBEJKOJYPJDQ-WSXXKJPRSA-N
• XLogP: 4.17
• TPSA: 84.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.30
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,6R)-8-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[(1R,6R)-8-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile (CID 58595600) is 4-[(1R,6R)-8-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyl)-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-[(1R,6R)-8-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[(1R,6R)-8-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyl)-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]3C4C[C@H](CN4C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)N3C2=O)cc1C(F)(F)F.

What is the InChIKey of 4-[(1R,6R)-8-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is BYKBEJKOJYPJDQ-WSXXKJPRSA-N. The full InChI is InChI=1S/C20H10F12N4O3/c21-16(22,18(26,27)19(28,29)20(30,31)32)14(38)34-6-9-4-11(34)12-13(37)36(15(39)35(9)12)8-2-1-7(5-33)10(3-8)17(23,24)25/h1-3,9,11-12H,4,6H2/t9-,11?,12-/m1/s1.

What are the key properties of 4-[(1R,6R)-8-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile?

4-[(1R,6R)-8-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 582.30 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,6R)-8-(2,2,3,3,4,4,5,5,5-nonafluoropentanoyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 58595600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).