1-[3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-[(2-fluorophenyl)methyl-methylamino]ethanone

C25H27ClFN3O2 — CID 132779603

About 1-[3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-[(2-fluorophenyl)methyl-methylamino]ethanone

1-[3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-[(2-fluorophenyl)methyl-methylamino]ethanone (PubChem CID 132779603) has the molecular formula C25H27ClFN3O2 and a molecular weight of 455.96 g/mol. Its IUPAC name is 1-[3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-[(2-fluorophenyl)methyl-methylamino]ethanone.

Molecular Properties

• Compound Name: 1-[3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-[(2-fluorophenyl)methyl-methylamino]ethanone
• PubChem CID: 132779603
• Molecular Formula: C25H27ClFN3O2
• Molecular Weight: 455.96 g/mol
• Exact Mass: 455.18
• IUPAC Name: 1-[3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-[(2-fluorophenyl)methyl-methylamino]ethanone
• SMILES: CN(CC(=O)N1CCCC(c2ncc(Cc3cccc(Cl)c3)o2)C1)Cc1ccccc1F
• InChI: InChI=1S/C25H27ClFN3O2/c1-29(15-19-7-2-3-10-23(19)27)17-24(31)30-11-5-8-20(16-30)25-28-14-22(32-25)13-18-6-4-9-21(26)12-18/h2-4,6-7,9-10,12,14,20H,5,8,11,13,15-17H2,1H3
• InChIKey: YXRARIRTUGKKPW-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 49.58 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.96
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-[(2-fluorophenyl)methyl-methylamino]ethanone?

The IUPAC name of 1-[3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-[(2-fluorophenyl)methyl-methylamino]ethanone (CID 132779603) is 1-[3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-[(2-fluorophenyl)methyl-methylamino]ethanone.

What is the SMILES notation for 1-[3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-[(2-fluorophenyl)methyl-methylamino]ethanone?

The canonical SMILES for 1-[3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-[(2-fluorophenyl)methyl-methylamino]ethanone is CN(CC(=O)N1CCCC(c2ncc(Cc3cccc(Cl)c3)o2)C1)Cc1ccccc1F.

What is the InChIKey of 1-[3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-[(2-fluorophenyl)methyl-methylamino]ethanone?

The InChIKey is YXRARIRTUGKKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN3O2/c1-29(15-19-7-2-3-10-23(19)27)17-24(31)30-11-5-8-20(16-30)25-28-14-22(32-25)13-18-6-4-9-21(26)12-18/h2-4,6-7,9-10,12,14,20H,5,8,11,13,15-17H2,1H3.

What are the key properties of 1-[3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-[(2-fluorophenyl)methyl-methylamino]ethanone?

1-[3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-[(2-fluorophenyl)methyl-methylamino]ethanone has a molecular weight of 455.96 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[5-[(3-chlorophenyl)methyl]-1,3-oxazol-2-yl]piperidin-1-yl]-2-[(2-fluorophenyl)methyl-methylamino]ethanone is sourced from PubChem (CID 132779603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).