1-[3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-4-(2-fluorophenyl)-4-methylpentan-2-one

C33H37F3N2O4 — CID 167612764

About 1-[3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-4-(2-fluorophenyl)-4-methylpentan-2-one

1-[3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-4-(2-fluorophenyl)-4-methylpentan-2-one (PubChem CID 167612764) has the molecular formula C33H37F3N2O4 and a molecular weight of 582.66 g/mol. Its IUPAC name is 1-[3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-4-(2-fluorophenyl)-4-methylpentan-2-one.

Molecular Properties

• Compound Name: 1-[3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-4-(2-fluorophenyl)-4-methylpentan-2-one
• PubChem CID: 167612764
• Molecular Formula: C33H37F3N2O4
• Molecular Weight: 582.66 g/mol
• Exact Mass: 582.27
• IUPAC Name: 1-[3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-4-(2-fluorophenyl)-4-methylpentan-2-one
• SMILES: CC1(O)CCC(N2CC(CC(=O)CC(C)(C)c3ccccc3F)(CC(=O)c3cc(-c4ccc(F)cc4F)on3)C2)CC1
• InChI: InChI=1S/C33H37F3N2O4/c1-31(2,25-6-4-5-7-26(25)35)16-23(39)17-33(19-38(20-33)22-10-12-32(3,41)13-11-22)18-29(40)28-15-30(42-37-28)24-9-8-21(34)14-27(24)36/h4-9,14-15,22,41H,10-13,16-20H2,1-3H3
• InChIKey: LHJVZTPJHMAVQX-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 83.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.66
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-4-(2-fluorophenyl)-4-methylpentan-2-one?

The IUPAC name of 1-[3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-4-(2-fluorophenyl)-4-methylpentan-2-one (CID 167612764) is 1-[3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-4-(2-fluorophenyl)-4-methylpentan-2-one.

What is the SMILES notation for 1-[3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-4-(2-fluorophenyl)-4-methylpentan-2-one?

The canonical SMILES for 1-[3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-4-(2-fluorophenyl)-4-methylpentan-2-one is CC1(O)CCC(N2CC(CC(=O)CC(C)(C)c3ccccc3F)(CC(=O)c3cc(-c4ccc(F)cc4F)on3)C2)CC1.

What is the InChIKey of 1-[3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-4-(2-fluorophenyl)-4-methylpentan-2-one?

The InChIKey is LHJVZTPJHMAVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F3N2O4/c1-31(2,25-6-4-5-7-26(25)35)16-23(39)17-33(19-38(20-33)22-10-12-32(3,41)13-11-22)18-29(40)28-15-30(42-37-28)24-9-8-21(34)14-27(24)36/h4-9,14-15,22,41H,10-13,16-20H2,1-3H3.

What are the key properties of 1-[3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-4-(2-fluorophenyl)-4-methylpentan-2-one?

1-[3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-4-(2-fluorophenyl)-4-methylpentan-2-one has a molecular weight of 582.66 g/mol, XLogP of 6.65, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-4-(2-fluorophenyl)-4-methylpentan-2-one is sourced from PubChem (CID 167612764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).