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

C34H40F2N2O5 — CID 167628811

About 1-[3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-4-(4-methoxyphenyl)-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-(4-methoxyphenyl)-4-methylpentan-2-one (PubChem CID 167628811) has the molecular formula C34H40F2N2O5 and a molecular weight of 594.70 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-(4-methoxyphenyl)-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-(4-methoxyphenyl)-4-methylpentan-2-one
• PubChem CID: 167628811
• Molecular Formula: C34H40F2N2O5
• Molecular Weight: 594.70 g/mol
• Exact Mass: 594.29
• 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-(4-methoxyphenyl)-4-methylpentan-2-one
• SMILES: COc1ccc(C(C)(C)CC(=O)CC2(CC(=O)c3cc(-c4ccc(F)cc4F)on3)CN(C3CCC(C)(O)CC3)C2)cc1
• InChI: InChI=1S/C34H40F2N2O5/c1-32(2,22-5-8-26(42-4)9-6-22)17-25(39)18-34(20-38(21-34)24-11-13-33(3,41)14-12-24)19-30(40)29-16-31(43-37-29)27-10-7-23(35)15-28(27)36/h5-10,15-16,24,41H,11-14,17-21H2,1-4H3
• InChIKey: NMNNMXWQEZNDMJ-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 92.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.70
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(4-methoxyphenyl)-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-(4-methoxyphenyl)-4-methylpentan-2-one (CID 167628811) is 1-[3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-4-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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-(4-methoxyphenyl)-4-methylpentan-2-one is COc1ccc(C(C)(C)CC(=O)CC2(CC(=O)c3cc(-c4ccc(F)cc4F)on3)CN(C3CCC(C)(O)CC3)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-(4-methoxyphenyl)-4-methylpentan-2-one?

The InChIKey is NMNNMXWQEZNDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40F2N2O5/c1-32(2,22-5-8-26(42-4)9-6-22)17-25(39)18-34(20-38(21-34)24-11-13-33(3,41)14-12-24)19-30(40)29-16-31(43-37-29)27-10-7-23(35)15-28(27)36/h5-10,15-16,24,41H,11-14,17-21H2,1-4H3.

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-(4-methoxyphenyl)-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-(4-methoxyphenyl)-4-methylpentan-2-one has a molecular weight of 594.70 g/mol, XLogP of 6.52, 11 rotatable bonds, 1 hydrogen bond donors, and 7 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-(4-methoxyphenyl)-4-methylpentan-2-one is sourced from PubChem (CID 167628811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).