(6R,7R)-8-[2-(trifluoromethyl)benzoyl]-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione

C22H15F6N3O3 — CID 59810894

About (6R,7R)-8-[2-(trifluoromethyl)benzoyl]-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione

(6R,7R)-8-[2-(trifluoromethyl)benzoyl]-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 59810894) has the molecular formula C22H15F6N3O3 and a molecular weight of 483.37 g/mol. Its IUPAC name is (6R,7R)-8-[2-(trifluoromethyl)benzoyl]-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

• Compound Name: (6R,7R)-8-[2-(trifluoromethyl)benzoyl]-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
• PubChem CID: 59810894
• Molecular Formula: C22H15F6N3O3
• Molecular Weight: 483.37 g/mol
• Exact Mass: 483.10
• IUPAC Name: (6R,7R)-8-[2-(trifluoromethyl)benzoyl]-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione
• SMILES: O=C1[C@H]2[C@H]3CC(CN3C(=O)c3ccccc3C(F)(F)F)N2C(=O)N1c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C22H15F6N3O3/c23-21(24,25)11-4-3-5-12(8-11)31-19(33)17-16-9-13(30(17)20(31)34)10-29(16)18(32)14-6-1-2-7-15(14)22(26,27)28/h1-8,13,16-17H,9-10H2/t13?,16-,17-/m1/s1
• InChIKey: KQUCKRNXKZGYCZ-SYFTWWQRSA-N
• XLogP: 4.16
• TPSA: 60.93 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.37
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-8-[2-(trifluoromethyl)benzoyl]-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione?

The IUPAC name of (6R,7R)-8-[2-(trifluoromethyl)benzoyl]-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione (CID 59810894) is (6R,7R)-8-[2-(trifluoromethyl)benzoyl]-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione.

What is the SMILES notation for (6R,7R)-8-[2-(trifluoromethyl)benzoyl]-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione?

The canonical SMILES for (6R,7R)-8-[2-(trifluoromethyl)benzoyl]-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione is O=C1[C@H]2[C@H]3CC(CN3C(=O)c3ccccc3C(F)(F)F)N2C(=O)N1c1cccc(C(F)(F)F)c1.

What is the InChIKey of (6R,7R)-8-[2-(trifluoromethyl)benzoyl]-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione?

The InChIKey is KQUCKRNXKZGYCZ-SYFTWWQRSA-N. The full InChI is InChI=1S/C22H15F6N3O3/c23-21(24,25)11-4-3-5-12(8-11)31-19(33)17-16-9-13(30(17)20(31)34)10-29(16)18(32)14-6-1-2-7-15(14)22(26,27)28/h1-8,13,16-17H,9-10H2/t13?,16-,17-/m1/s1.

What are the key properties of (6R,7R)-8-[2-(trifluoromethyl)benzoyl]-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione?

(6R,7R)-8-[2-(trifluoromethyl)benzoyl]-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 483.37 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-8-[2-(trifluoromethyl)benzoyl]-4-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 59810894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).