3-[[(1R,9R)-6-oxo-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzonitrile

C26H22F3N3O — CID 162805668

About 3-[[(1R,9R)-6-oxo-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzonitrile

3-[[(1R,9R)-6-oxo-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzonitrile (PubChem CID 162805668) has the molecular formula C26H22F3N3O and a molecular weight of 449.48 g/mol. Its IUPAC name is 3-[[(1R,9R)-6-oxo-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[[(1R,9R)-6-oxo-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzonitrile
• PubChem CID: 162805668
• Molecular Formula: C26H22F3N3O
• Molecular Weight: 449.48 g/mol
• Exact Mass: 449.17
• IUPAC Name: 3-[[(1R,9R)-6-oxo-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzonitrile
• SMILES: N#Cc1cccc(CN2C[C@H]3C[C@H](C2)c2ccc(-c4cccc(C(F)(F)F)c4)c(=O)n2C3)c1
• InChI: InChI=1S/C26H22F3N3O/c27-26(28,29)22-6-2-5-20(11-22)23-7-8-24-21-10-19(15-32(24)25(23)33)14-31(16-21)13-18-4-1-3-17(9-18)12-30/h1-9,11,19,21H,10,13-16H2/t19-,21-/m1/s1
• InChIKey: RUGKOQPXWACUPI-TZIWHRDSSA-N
• XLogP: 5.03
• TPSA: 49.03 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.48
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,9R)-6-oxo-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzonitrile?

The IUPAC name of 3-[[(1R,9R)-6-oxo-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzonitrile (CID 162805668) is 3-[[(1R,9R)-6-oxo-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzonitrile.

What is the SMILES notation for 3-[[(1R,9R)-6-oxo-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzonitrile?

The canonical SMILES for 3-[[(1R,9R)-6-oxo-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzonitrile is N#Cc1cccc(CN2C[C@H]3C[C@H](C2)c2ccc(-c4cccc(C(F)(F)F)c4)c(=O)n2C3)c1.

What is the InChIKey of 3-[[(1R,9R)-6-oxo-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzonitrile?

The InChIKey is RUGKOQPXWACUPI-TZIWHRDSSA-N. The full InChI is InChI=1S/C26H22F3N3O/c27-26(28,29)22-6-2-5-20(11-22)23-7-8-24-21-10-19(15-32(24)25(23)33)14-31(16-21)13-18-4-1-3-17(9-18)12-30/h1-9,11,19,21H,10,13-16H2/t19-,21-/m1/s1.

What are the key properties of 3-[[(1R,9R)-6-oxo-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzonitrile?

3-[[(1R,9R)-6-oxo-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzonitrile has a molecular weight of 449.48 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1R,9R)-6-oxo-5-[3-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzonitrile is sourced from PubChem (CID 162805668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).