N-(4-tert-butylphenyl)-3-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidine-1-carboxamide

C29H31FN6O — CID 71287417

About N-(4-tert-butylphenyl)-3-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidine-1-carboxamide

N-(4-tert-butylphenyl)-3-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidine-1-carboxamide (PubChem CID 71287417) has the molecular formula C29H31FN6O and a molecular weight of 498.61 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-3-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-(4-tert-butylphenyl)-3-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidine-1-carboxamide
• PubChem CID: 71287417
• Molecular Formula: C29H31FN6O
• Molecular Weight: 498.61 g/mol
• Exact Mass: 498.25
• IUPAC Name: N-(4-tert-butylphenyl)-3-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidine-1-carboxamide
• SMILES: CC(C)(C)c1ccc(NC(=O)N2CCCC(c3cc(-c4ccc(F)cc4)nn3-c3ncccn3)C2)cc1
• InChI: InChI=1S/C29H31FN6O/c1-29(2,3)22-9-13-24(14-10-22)33-28(37)35-17-4-6-21(19-35)26-18-25(20-7-11-23(30)12-8-20)34-36(26)27-31-15-5-16-32-27/h5,7-16,18,21H,4,6,17,19H2,1-3H3,(H,33,37)
• InChIKey: NWRKRUJAMAGWIZ-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 75.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.61
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-3-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidine-1-carboxamide?

The IUPAC name of N-(4-tert-butylphenyl)-3-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidine-1-carboxamide (CID 71287417) is N-(4-tert-butylphenyl)-3-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidine-1-carboxamide.

What is the SMILES notation for N-(4-tert-butylphenyl)-3-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidine-1-carboxamide?

The canonical SMILES for N-(4-tert-butylphenyl)-3-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidine-1-carboxamide is CC(C)(C)c1ccc(NC(=O)N2CCCC(c3cc(-c4ccc(F)cc4)nn3-c3ncccn3)C2)cc1.

What is the InChIKey of N-(4-tert-butylphenyl)-3-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidine-1-carboxamide?

The InChIKey is NWRKRUJAMAGWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN6O/c1-29(2,3)22-9-13-24(14-10-22)33-28(37)35-17-4-6-21(19-35)26-18-25(20-7-11-23(30)12-8-20)34-36(26)27-31-15-5-16-32-27/h5,7-16,18,21H,4,6,17,19H2,1-3H3,(H,33,37).

What are the key properties of N-(4-tert-butylphenyl)-3-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidine-1-carboxamide?

N-(4-tert-butylphenyl)-3-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidine-1-carboxamide has a molecular weight of 498.61 g/mol, XLogP of 6.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-tert-butylphenyl)-3-[3-(4-fluorophenyl)-1-pyrimidin-2-ylpyrazol-5-yl]piperidine-1-carboxamide is sourced from PubChem (CID 71287417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).