[(2S)-1-[[1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]pyrrolidin-2-yl]methanol;bis(2,2,2-trifluoroacetic acid)

C23H30F6N6O5 — CID 154887067

About [(2S)-1-[[1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]pyrrolidin-2-yl]methanol;bis(2,2,2-trifluoroacetic acid)

[(2S)-1-[[1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]pyrrolidin-2-yl]methanol;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154887067) has the molecular formula C23H30F6N6O5 and a molecular weight of 584.52 g/mol. Its IUPAC name is [(2S)-1-[[1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]pyrrolidin-2-yl]methanol;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: [(2S)-1-[[1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]pyrrolidin-2-yl]methanol;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 154887067
• Molecular Formula: C23H30F6N6O5
• Molecular Weight: 584.52 g/mol
• Exact Mass: 584.22
• IUPAC Name: [(2S)-1-[[1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]pyrrolidin-2-yl]methanol;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.OC[C@@H]1CCCN1Cc1cn(CC2CCN(c3ccncc3)CC2)nn1
• InChI: InChI=1S/C19H28N6O.2C2HF3O2/c26-15-19-2-1-9-24(19)13-17-14-25(22-21-17)12-16-5-10-23(11-6-16)18-3-7-20-8-4-18;2*3-2(4,5)1(6)7/h3-4,7-8,14,16,19,26H,1-2,5-6,9-13,15H2;2*(H,6,7)/t19-;;/m0../s1
• InChIKey: PJUDNDDBJXUGMU-TXEPZDRESA-N
• XLogP: 2.81
• TPSA: 144.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.52
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]pyrrolidin-2-yl]methanol;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of [(2S)-1-[[1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]pyrrolidin-2-yl]methanol;bis(2,2,2-trifluoroacetic acid) (CID 154887067) is [(2S)-1-[[1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]pyrrolidin-2-yl]methanol;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for [(2S)-1-[[1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]pyrrolidin-2-yl]methanol;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for [(2S)-1-[[1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]pyrrolidin-2-yl]methanol;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.OC[C@@H]1CCCN1Cc1cn(CC2CCN(c3ccncc3)CC2)nn1.

What is the InChIKey of [(2S)-1-[[1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]pyrrolidin-2-yl]methanol;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is PJUDNDDBJXUGMU-TXEPZDRESA-N. The full InChI is InChI=1S/C19H28N6O.2C2HF3O2/c26-15-19-2-1-9-24(19)13-17-14-25(22-21-17)12-16-5-10-23(11-6-16)18-3-7-20-8-4-18;2*3-2(4,5)1(6)7/h3-4,7-8,14,16,19,26H,1-2,5-6,9-13,15H2;2*(H,6,7)/t19-;;/m0../s1.

What are the key properties of [(2S)-1-[[1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]pyrrolidin-2-yl]methanol;bis(2,2,2-trifluoroacetic acid)?

[(2S)-1-[[1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]pyrrolidin-2-yl]methanol;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 584.52 g/mol, XLogP of 2.81, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]triazol-4-yl]methyl]pyrrolidin-2-yl]methanol;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154887067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).