N-benzyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-2-(4-fluorophenyl)acetamide

C30H31FN4O2 — CID 42740947

About N-benzyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-2-(4-fluorophenyl)acetamide

N-benzyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-2-(4-fluorophenyl)acetamide (PubChem CID 42740947) has the molecular formula C30H31FN4O2 and a molecular weight of 498.60 g/mol. Its IUPAC name is N-benzyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: N-benzyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-2-(4-fluorophenyl)acetamide
• PubChem CID: 42740947
• Molecular Formula: C30H31FN4O2
• Molecular Weight: 498.60 g/mol
• Exact Mass: 498.24
• IUPAC Name: N-benzyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-2-(4-fluorophenyl)acetamide
• SMILES: CC(C)(C)c1cc(NC(=O)CN(Cc2ccccc2)C(=O)Cc2ccc(F)cc2)n(-c2ccccc2)n1
• InChI: InChI=1S/C30H31FN4O2/c1-30(2,3)26-19-27(35(33-26)25-12-8-5-9-13-25)32-28(36)21-34(20-23-10-6-4-7-11-23)29(37)18-22-14-16-24(31)17-15-22/h4-17,19H,18,20-21H2,1-3H3,(H,32,36)
• InChIKey: BYXMPGORVAPVFU-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.60
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-2-(4-fluorophenyl)acetamide?

The IUPAC name of N-benzyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-2-(4-fluorophenyl)acetamide (CID 42740947) is N-benzyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-2-(4-fluorophenyl)acetamide.

What is the SMILES notation for N-benzyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-2-(4-fluorophenyl)acetamide?

The canonical SMILES for N-benzyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-2-(4-fluorophenyl)acetamide is CC(C)(C)c1cc(NC(=O)CN(Cc2ccccc2)C(=O)Cc2ccc(F)cc2)n(-c2ccccc2)n1.

What is the InChIKey of N-benzyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-2-(4-fluorophenyl)acetamide?

The InChIKey is BYXMPGORVAPVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN4O2/c1-30(2,3)26-19-27(35(33-26)25-12-8-5-9-13-25)32-28(36)21-34(20-23-10-6-4-7-11-23)29(37)18-22-14-16-24(31)17-15-22/h4-17,19H,18,20-21H2,1-3H3,(H,32,36).

What are the key properties of N-benzyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-2-(4-fluorophenyl)acetamide?

N-benzyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-2-(4-fluorophenyl)acetamide has a molecular weight of 498.60 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 42740947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).