2-amino-1-[4-[[4-[[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]methyl]triazol-1-yl]methyl]piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)

C25H36F6N6O5 — CID 154887343

About 2-amino-1-[4-[[4-[[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]methyl]triazol-1-yl]methyl]piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)

2-amino-1-[4-[[4-[[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]methyl]triazol-1-yl]methyl]piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154887343) has the molecular formula C25H36F6N6O5 and a molecular weight of 614.59 g/mol. Its IUPAC name is 2-amino-1-[4-[[4-[[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]methyl]triazol-1-yl]methyl]piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-amino-1-[4-[[4-[[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]methyl]triazol-1-yl]methyl]piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 154887343
• Molecular Formula: C25H36F6N6O5
• Molecular Weight: 614.59 g/mol
• Exact Mass: 614.27
• IUPAC Name: 2-amino-1-[4-[[4-[[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]methyl]triazol-1-yl]methyl]piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: NCC(=O)N1CCC(Cn2cc(CN3CC4C[C@@H]5CC3C[C@H](C4)C5)nn2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H34N6O.2C2HF3O2/c22-10-21(28)25-3-1-15(2-4-25)12-27-14-19(23-24-27)13-26-11-18-6-16-5-17(7-18)9-20(26)8-16;2*3-2(4,5)1(6)7/h14-18,20H,1-13,22H2;2*(H,6,7)/t16-,17+,18?,20?
• InChIKey: SHMATEVPWPGJQX-FNGYBZPUSA-N
• XLogP: 2.75
• TPSA: 154.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.59
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-[[4-[[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]methyl]triazol-1-yl]methyl]piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-amino-1-[4-[[4-[[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]methyl]triazol-1-yl]methyl]piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid) (CID 154887343) is 2-amino-1-[4-[[4-[[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]methyl]triazol-1-yl]methyl]piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-amino-1-[4-[[4-[[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]methyl]triazol-1-yl]methyl]piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-amino-1-[4-[[4-[[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]methyl]triazol-1-yl]methyl]piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid) is NCC(=O)N1CCC(Cn2cc(CN3CC4C[C@@H]5CC3C[C@H](C4)C5)nn2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-amino-1-[4-[[4-[[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]methyl]triazol-1-yl]methyl]piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is SHMATEVPWPGJQX-FNGYBZPUSA-N. The full InChI is InChI=1S/C21H34N6O.2C2HF3O2/c22-10-21(28)25-3-1-15(2-4-25)12-27-14-19(23-24-27)13-26-11-18-6-16-5-17(7-18)9-20(26)8-16;2*3-2(4,5)1(6)7/h14-18,20H,1-13,22H2;2*(H,6,7)/t16-,17+,18?,20?;;.

What are the key properties of 2-amino-1-[4-[[4-[[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]methyl]triazol-1-yl]methyl]piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?

2-amino-1-[4-[[4-[[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]methyl]triazol-1-yl]methyl]piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 614.59 g/mol, XLogP of 2.75, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-[4-[[4-[[(1R,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]methyl]triazol-1-yl]methyl]piperidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154887343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).