1-[2-(4-fluorophenyl)acetyl]-N-[(4-methoxyphenyl)methyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide

C32H34FN3O4 — CID 23641185

About 1-[2-(4-fluorophenyl)acetyl]-N-[(4-methoxyphenyl)methyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide

1-[2-(4-fluorophenyl)acetyl]-N-[(4-methoxyphenyl)methyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide (PubChem CID 23641185) has the molecular formula C32H34FN3O4 and a molecular weight of 543.64 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)acetyl]-N-[(4-methoxyphenyl)methyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[2-(4-fluorophenyl)acetyl]-N-[(4-methoxyphenyl)methyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide
• PubChem CID: 23641185
• Molecular Formula: C32H34FN3O4
• Molecular Weight: 543.64 g/mol
• Exact Mass: 543.25
• IUPAC Name: 1-[2-(4-fluorophenyl)acetyl]-N-[(4-methoxyphenyl)methyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide
• SMILES: COc1ccc(CNC(=O)C2(CC3CC(c4ccccc4)=NO3)CCN(C(=O)Cc3ccc(F)cc3)CC2)cc1
• InChI: InChI=1S/C32H34FN3O4/c1-39-27-13-9-24(10-14-27)22-34-31(38)32(21-28-20-29(35-40-28)25-5-3-2-4-6-25)15-17-36(18-16-32)30(37)19-23-7-11-26(33)12-8-23/h2-14,28H,15-22H2,1H3,(H,34,38)
• InChIKey: BXMSDRMGGIARKC-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.64
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)acetyl]-N-[(4-methoxyphenyl)methyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide?

The IUPAC name of 1-[2-(4-fluorophenyl)acetyl]-N-[(4-methoxyphenyl)methyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide (CID 23641185) is 1-[2-(4-fluorophenyl)acetyl]-N-[(4-methoxyphenyl)methyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[2-(4-fluorophenyl)acetyl]-N-[(4-methoxyphenyl)methyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[2-(4-fluorophenyl)acetyl]-N-[(4-methoxyphenyl)methyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide is COc1ccc(CNC(=O)C2(CC3CC(c4ccccc4)=NO3)CCN(C(=O)Cc3ccc(F)cc3)CC2)cc1.

What is the InChIKey of 1-[2-(4-fluorophenyl)acetyl]-N-[(4-methoxyphenyl)methyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide?

The InChIKey is BXMSDRMGGIARKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN3O4/c1-39-27-13-9-24(10-14-27)22-34-31(38)32(21-28-20-29(35-40-28)25-5-3-2-4-6-25)15-17-36(18-16-32)30(37)19-23-7-11-26(33)12-8-23/h2-14,28H,15-22H2,1H3,(H,34,38).

What are the key properties of 1-[2-(4-fluorophenyl)acetyl]-N-[(4-methoxyphenyl)methyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide?

1-[2-(4-fluorophenyl)acetyl]-N-[(4-methoxyphenyl)methyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide has a molecular weight of 543.64 g/mol, XLogP of 4.89, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-fluorophenyl)acetyl]-N-[(4-methoxyphenyl)methyl]-4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 23641185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).