2-(4-fluoro-2-methoxyphenyl)-N-[1-[1-[4-(2-phenylethynyl)benzoyl]piperidin-4-yl]pyrazol-4-yl]acetamide

C32H29FN4O3 — CID 171683606

About 2-(4-fluoro-2-methoxyphenyl)-N-[1-[1-[4-(2-phenylethynyl)benzoyl]piperidin-4-yl]pyrazol-4-yl]acetamide

2-(4-fluoro-2-methoxyphenyl)-N-[1-[1-[4-(2-phenylethynyl)benzoyl]piperidin-4-yl]pyrazol-4-yl]acetamide (PubChem CID 171683606) has the molecular formula C32H29FN4O3 and a molecular weight of 536.61 g/mol. Its IUPAC name is 2-(4-fluoro-2-methoxyphenyl)-N-[1-[1-[4-(2-phenylethynyl)benzoyl]piperidin-4-yl]pyrazol-4-yl]acetamide.

Molecular Properties

• Compound Name: 2-(4-fluoro-2-methoxyphenyl)-N-[1-[1-[4-(2-phenylethynyl)benzoyl]piperidin-4-yl]pyrazol-4-yl]acetamide
• PubChem CID: 171683606
• Molecular Formula: C32H29FN4O3
• Molecular Weight: 536.61 g/mol
• Exact Mass: 536.22
• IUPAC Name: 2-(4-fluoro-2-methoxyphenyl)-N-[1-[1-[4-(2-phenylethynyl)benzoyl]piperidin-4-yl]pyrazol-4-yl]acetamide
• SMILES: COc1cc(F)ccc1CC(=O)Nc1cnn(C2CCN(C(=O)c3ccc(C#Cc4ccccc4)cc3)CC2)c1
• InChI: InChI=1S/C32H29FN4O3/c1-40-30-20-27(33)14-13-26(30)19-31(38)35-28-21-34-37(22-28)29-15-17-36(18-16-29)32(39)25-11-9-24(10-12-25)8-7-23-5-3-2-4-6-23/h2-6,9-14,20-22,29H,15-19H2,1H3,(H,35,38)
• InChIKey: UUSVBJBDHJGLSP-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.61
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-2-methoxyphenyl)-N-[1-[1-[4-(2-phenylethynyl)benzoyl]piperidin-4-yl]pyrazol-4-yl]acetamide?

The IUPAC name of 2-(4-fluoro-2-methoxyphenyl)-N-[1-[1-[4-(2-phenylethynyl)benzoyl]piperidin-4-yl]pyrazol-4-yl]acetamide (CID 171683606) is 2-(4-fluoro-2-methoxyphenyl)-N-[1-[1-[4-(2-phenylethynyl)benzoyl]piperidin-4-yl]pyrazol-4-yl]acetamide.

What is the SMILES notation for 2-(4-fluoro-2-methoxyphenyl)-N-[1-[1-[4-(2-phenylethynyl)benzoyl]piperidin-4-yl]pyrazol-4-yl]acetamide?

The canonical SMILES for 2-(4-fluoro-2-methoxyphenyl)-N-[1-[1-[4-(2-phenylethynyl)benzoyl]piperidin-4-yl]pyrazol-4-yl]acetamide is COc1cc(F)ccc1CC(=O)Nc1cnn(C2CCN(C(=O)c3ccc(C#Cc4ccccc4)cc3)CC2)c1.

What is the InChIKey of 2-(4-fluoro-2-methoxyphenyl)-N-[1-[1-[4-(2-phenylethynyl)benzoyl]piperidin-4-yl]pyrazol-4-yl]acetamide?

The InChIKey is UUSVBJBDHJGLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN4O3/c1-40-30-20-27(33)14-13-26(30)19-31(38)35-28-21-34-37(22-28)29-15-17-36(18-16-29)32(39)25-11-9-24(10-12-25)8-7-23-5-3-2-4-6-23/h2-6,9-14,20-22,29H,15-19H2,1H3,(H,35,38).

What are the key properties of 2-(4-fluoro-2-methoxyphenyl)-N-[1-[1-[4-(2-phenylethynyl)benzoyl]piperidin-4-yl]pyrazol-4-yl]acetamide?

2-(4-fluoro-2-methoxyphenyl)-N-[1-[1-[4-(2-phenylethynyl)benzoyl]piperidin-4-yl]pyrazol-4-yl]acetamide has a molecular weight of 536.61 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluoro-2-methoxyphenyl)-N-[1-[1-[4-(2-phenylethynyl)benzoyl]piperidin-4-yl]pyrazol-4-yl]acetamide is sourced from PubChem (CID 171683606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).