N-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methyl]-N-methyl-1-pyridin-4-ylpiperidin-4-amine;2,2,2-trifluoroacetic acid

C25H28F3N5O4 — CID 166211293

About N-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methyl]-N-methyl-1-pyridin-4-ylpiperidin-4-amine;2,2,2-trifluoroacetic acid

N-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methyl]-N-methyl-1-pyridin-4-ylpiperidin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 166211293) has the molecular formula C25H28F3N5O4 and a molecular weight of 519.52 g/mol. Its IUPAC name is N-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methyl]-N-methyl-1-pyridin-4-ylpiperidin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methyl]-N-methyl-1-pyridin-4-ylpiperidin-4-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 166211293
• Molecular Formula: C25H28F3N5O4
• Molecular Weight: 519.52 g/mol
• Exact Mass: 519.21
• IUPAC Name: N-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methyl]-N-methyl-1-pyridin-4-ylpiperidin-4-amine;2,2,2-trifluoroacetic acid
• SMILES: CN(Cc1cn[nH]c1-c1ccc2c(c1)OCCO2)C1CCN(c2ccncc2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H27N5O2.C2HF3O2/c1-27(19-6-10-28(11-7-19)20-4-8-24-9-5-20)16-18-15-25-26-23(18)17-2-3-21-22(14-17)30-13-12-29-21;3-2(4,5)1(6)7/h2-5,8-9,14-15,19H,6-7,10-13,16H2,1H3,(H,25,26);(H,6,7)
• InChIKey: ZPRWOBVXADPEHX-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 103.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.52
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methyl]-N-methyl-1-pyridin-4-ylpiperidin-4-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methyl]-N-methyl-1-pyridin-4-ylpiperidin-4-amine;2,2,2-trifluoroacetic acid (CID 166211293) is N-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methyl]-N-methyl-1-pyridin-4-ylpiperidin-4-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methyl]-N-methyl-1-pyridin-4-ylpiperidin-4-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methyl]-N-methyl-1-pyridin-4-ylpiperidin-4-amine;2,2,2-trifluoroacetic acid is CN(Cc1cn[nH]c1-c1ccc2c(c1)OCCO2)C1CCN(c2ccncc2)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methyl]-N-methyl-1-pyridin-4-ylpiperidin-4-amine;2,2,2-trifluoroacetic acid?

The InChIKey is ZPRWOBVXADPEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2.C2HF3O2/c1-27(19-6-10-28(11-7-19)20-4-8-24-9-5-20)16-18-15-25-26-23(18)17-2-3-21-22(14-17)30-13-12-29-21;3-2(4,5)1(6)7/h2-5,8-9,14-15,19H,6-7,10-13,16H2,1H3,(H,25,26);(H,6,7).

What are the key properties of N-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methyl]-N-methyl-1-pyridin-4-ylpiperidin-4-amine;2,2,2-trifluoroacetic acid?

N-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methyl]-N-methyl-1-pyridin-4-ylpiperidin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 519.52 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methyl]-N-methyl-1-pyridin-4-ylpiperidin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166211293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).