4-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]piperidine-1-carbaldehyde

C20H25F3N6O — CID 143872831

About 4-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]piperidine-1-carbaldehyde

4-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]piperidine-1-carbaldehyde (PubChem CID 143872831) has the molecular formula C20H25F3N6O and a molecular weight of 422.46 g/mol. Its IUPAC name is 4-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]piperidine-1-carbaldehyde.

Molecular Properties

• Compound Name: 4-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]piperidine-1-carbaldehyde
• PubChem CID: 143872831
• Molecular Formula: C20H25F3N6O
• Molecular Weight: 422.46 g/mol
• Exact Mass: 422.20
• IUPAC Name: 4-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]piperidine-1-carbaldehyde
• SMILES: O=CN1CCC(c2[nH]ncc2CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)CC1
• InChI: InChI=1S/C20H25F3N6O/c21-20(22,23)17-1-2-18(24-12-17)29-9-7-27(8-10-29)13-16-11-25-26-19(16)15-3-5-28(14-30)6-4-15/h1-2,11-12,14-15H,3-10,13H2,(H,25,26)
• InChIKey: KLFIHXPJTNNGEB-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 68.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.46
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]piperidine-1-carbaldehyde?

The IUPAC name of 4-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]piperidine-1-carbaldehyde (CID 143872831) is 4-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]piperidine-1-carbaldehyde.

What is the SMILES notation for 4-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]piperidine-1-carbaldehyde?

The canonical SMILES for 4-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]piperidine-1-carbaldehyde is O=CN1CCC(c2[nH]ncc2CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)CC1.

What is the InChIKey of 4-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]piperidine-1-carbaldehyde?

The InChIKey is KLFIHXPJTNNGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N6O/c21-20(22,23)17-1-2-18(24-12-17)29-9-7-27(8-10-29)13-16-11-25-26-19(16)15-3-5-28(14-30)6-4-15/h1-2,11-12,14-15H,3-10,13H2,(H,25,26).

What are the key properties of 4-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]piperidine-1-carbaldehyde?

4-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]piperidine-1-carbaldehyde has a molecular weight of 422.46 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]piperidine-1-carbaldehyde is sourced from PubChem (CID 143872831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).