1-[2-[(1,5-dimethylpyrazol-4-yl)methyl]-1,3-dioxoisoindol-4-yl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide

C28H30FN5O3 — CID 42213718

About 1-[2-[(1,5-dimethylpyrazol-4-yl)methyl]-1,3-dioxoisoindol-4-yl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide

1-[2-[(1,5-dimethylpyrazol-4-yl)methyl]-1,3-dioxoisoindol-4-yl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide (PubChem CID 42213718) has the molecular formula C28H30FN5O3 and a molecular weight of 503.58 g/mol. Its IUPAC name is 1-[2-[(1,5-dimethylpyrazol-4-yl)methyl]-1,3-dioxoisoindol-4-yl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[(1,5-dimethylpyrazol-4-yl)methyl]-1,3-dioxoisoindol-4-yl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide
• PubChem CID: 42213718
• Molecular Formula: C28H30FN5O3
• Molecular Weight: 503.58 g/mol
• Exact Mass: 503.23
• IUPAC Name: 1-[2-[(1,5-dimethylpyrazol-4-yl)methyl]-1,3-dioxoisoindol-4-yl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide
• SMILES: Cc1c(CN2C(=O)c3cccc(N4CCC(C(=O)NCCc5ccccc5F)CC4)c3C2=O)cnn1C
• InChI: InChI=1S/C28H30FN5O3/c1-18-21(16-31-32(18)2)17-34-27(36)22-7-5-9-24(25(22)28(34)37)33-14-11-20(12-15-33)26(35)30-13-10-19-6-3-4-8-23(19)29/h3-9,16,20H,10-15,17H2,1-2H3,(H,30,35)
• InChIKey: KBAJULQBKDZONH-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 87.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.58
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1,5-dimethylpyrazol-4-yl)methyl]-1,3-dioxoisoindol-4-yl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide?

The IUPAC name of 1-[2-[(1,5-dimethylpyrazol-4-yl)methyl]-1,3-dioxoisoindol-4-yl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide (CID 42213718) is 1-[2-[(1,5-dimethylpyrazol-4-yl)methyl]-1,3-dioxoisoindol-4-yl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[2-[(1,5-dimethylpyrazol-4-yl)methyl]-1,3-dioxoisoindol-4-yl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[2-[(1,5-dimethylpyrazol-4-yl)methyl]-1,3-dioxoisoindol-4-yl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide is Cc1c(CN2C(=O)c3cccc(N4CCC(C(=O)NCCc5ccccc5F)CC4)c3C2=O)cnn1C.

What is the InChIKey of 1-[2-[(1,5-dimethylpyrazol-4-yl)methyl]-1,3-dioxoisoindol-4-yl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide?

The InChIKey is KBAJULQBKDZONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O3/c1-18-21(16-31-32(18)2)17-34-27(36)22-7-5-9-24(25(22)28(34)37)33-14-11-20(12-15-33)26(35)30-13-10-19-6-3-4-8-23(19)29/h3-9,16,20H,10-15,17H2,1-2H3,(H,30,35).

What are the key properties of 1-[2-[(1,5-dimethylpyrazol-4-yl)methyl]-1,3-dioxoisoindol-4-yl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide?

1-[2-[(1,5-dimethylpyrazol-4-yl)methyl]-1,3-dioxoisoindol-4-yl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide has a molecular weight of 503.58 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(1,5-dimethylpyrazol-4-yl)methyl]-1,3-dioxoisoindol-4-yl]-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 42213718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).