1-[(1R,14S)-11-acetyl-17-benzyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone

C29H32F3N5O2 — CID 133072919

About 1-[(1R,14S)-11-acetyl-17-benzyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone

1-[(1R,14S)-11-acetyl-17-benzyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 133072919) has the molecular formula C29H32F3N5O2 and a molecular weight of 539.60 g/mol. Its IUPAC name is 1-[(1R,14S)-11-acetyl-17-benzyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(1R,14S)-11-acetyl-17-benzyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
• PubChem CID: 133072919
• Molecular Formula: C29H32F3N5O2
• Molecular Weight: 539.60 g/mol
• Exact Mass: 539.25
• IUPAC Name: 1-[(1R,14S)-11-acetyl-17-benzyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
• SMILES: CC(=O)N1CC[C@@H]2CC[C@H](CN(C(=O)Cn3ccc(C(F)(F)F)n3)Cc3ccccc31)N2Cc1ccccc1
• InChI: InChI=1S/C29H32F3N5O2/c1-21(38)36-16-13-24-11-12-25(37(24)17-22-7-3-2-4-8-22)19-34(18-23-9-5-6-10-26(23)36)28(39)20-35-15-14-27(33-35)29(30,31)32/h2-10,14-15,24-25H,11-13,16-20H2,1H3/t24-,25+/m0/s1
• InChIKey: XKHKVNQRQMDFDF-LOSJGSFVSA-N
• XLogP: 4.72
• TPSA: 61.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.60
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,14S)-11-acetyl-17-benzyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?

The IUPAC name of 1-[(1R,14S)-11-acetyl-17-benzyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 133072919) is 1-[(1R,14S)-11-acetyl-17-benzyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone.

What is the SMILES notation for 1-[(1R,14S)-11-acetyl-17-benzyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?

The canonical SMILES for 1-[(1R,14S)-11-acetyl-17-benzyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone is CC(=O)N1CC[C@@H]2CC[C@H](CN(C(=O)Cn3ccc(C(F)(F)F)n3)Cc3ccccc31)N2Cc1ccccc1.

What is the InChIKey of 1-[(1R,14S)-11-acetyl-17-benzyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?

The InChIKey is XKHKVNQRQMDFDF-LOSJGSFVSA-N. The full InChI is InChI=1S/C29H32F3N5O2/c1-21(38)36-16-13-24-11-12-25(37(24)17-22-7-3-2-4-8-22)19-34(18-23-9-5-6-10-26(23)36)28(39)20-35-15-14-27(33-35)29(30,31)32/h2-10,14-15,24-25H,11-13,16-20H2,1H3/t24-,25+/m0/s1.

What are the key properties of 1-[(1R,14S)-11-acetyl-17-benzyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?

1-[(1R,14S)-11-acetyl-17-benzyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 539.60 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,14S)-11-acetyl-17-benzyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 133072919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).