1-[4-[2-[[(4-fluorophenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone

C28H33FN4O3 — CID 42833106

About 1-[4-[2-[[(4-fluorophenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone

1-[4-[2-[[(4-fluorophenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone (PubChem CID 42833106) has the molecular formula C28H33FN4O3 and a molecular weight of 492.60 g/mol. Its IUPAC name is 1-[4-[2-[[(4-fluorophenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[2-[[(4-fluorophenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone
• PubChem CID: 42833106
• Molecular Formula: C28H33FN4O3
• Molecular Weight: 492.60 g/mol
• Exact Mass: 492.25
• IUPAC Name: 1-[4-[2-[[(4-fluorophenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone
• SMILES: CC(=O)N1CCN(C(=O)c2coc(CN(Cc3ccc(F)cc3)Cc3ccc(C(C)C)cc3)n2)CC1
• InChI: InChI=1S/C28H33FN4O3/c1-20(2)24-8-4-22(5-9-24)16-31(17-23-6-10-25(29)11-7-23)18-27-30-26(19-36-27)28(35)33-14-12-32(13-15-33)21(3)34/h4-11,19-20H,12-18H2,1-3H3
• InChIKey: NMCPKHHCBQJEAE-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 69.89 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.60
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[(4-fluorophenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[4-[2-[[(4-fluorophenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone (CID 42833106) is 1-[4-[2-[[(4-fluorophenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[2-[[(4-fluorophenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[4-[2-[[(4-fluorophenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2coc(CN(Cc3ccc(F)cc3)Cc3ccc(C(C)C)cc3)n2)CC1.

What is the InChIKey of 1-[4-[2-[[(4-fluorophenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone?

The InChIKey is NMCPKHHCBQJEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN4O3/c1-20(2)24-8-4-22(5-9-24)16-31(17-23-6-10-25(29)11-7-23)18-27-30-26(19-36-27)28(35)33-14-12-32(13-15-33)21(3)34/h4-11,19-20H,12-18H2,1-3H3.

What are the key properties of 1-[4-[2-[[(4-fluorophenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone?

1-[4-[2-[[(4-fluorophenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 492.60 g/mol, XLogP of 4.44, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[[(4-fluorophenyl)methyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 42833106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).