1-[3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-4-methyl-4-[3-(trifluoromethyl)phenyl]pentan-2-one

C34H37F5N2O4 — CID 167540203

About 1-[3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-4-methyl-4-[3-(trifluoromethyl)phenyl]pentan-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-methyl-4-[3-(trifluoromethyl)phenyl]pentan-2-one (PubChem CID 167540203) has the molecular formula C34H37F5N2O4 and a molecular weight of 632.67 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-methyl-4-[3-(trifluoromethyl)phenyl]pentan-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-methyl-4-[3-(trifluoromethyl)phenyl]pentan-2-one
• PubChem CID: 167540203
• Molecular Formula: C34H37F5N2O4
• Molecular Weight: 632.67 g/mol
• Exact Mass: 632.27
• 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-methyl-4-[3-(trifluoromethyl)phenyl]pentan-2-one
• SMILES: CC1(O)CCC(N2CC(CC(=O)CC(C)(C)c3cccc(C(F)(F)F)c3)(CC(=O)c3cc(-c4ccc(F)cc4F)on3)C2)CC1
• InChI: InChI=1S/C34H37F5N2O4/c1-31(2,21-5-4-6-22(13-21)34(37,38)39)16-25(42)17-33(19-41(20-33)24-9-11-32(3,44)12-10-24)18-29(43)28-15-30(45-40-28)26-8-7-23(35)14-27(26)36/h4-8,13-15,24,44H,9-12,16-20H2,1-3H3
• InChIKey: BBTIVDTWOZYFCW-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 83.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.67
LogP ≤ 5	7.53
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-methyl-4-[3-(trifluoromethyl)phenyl]pentan-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-methyl-4-[3-(trifluoromethyl)phenyl]pentan-2-one (CID 167540203) is 1-[3-[2-[5-(2,4-difluorophenyl)-1,2-oxazol-3-yl]-2-oxoethyl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-4-methyl-4-[3-(trifluoromethyl)phenyl]pentan-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-methyl-4-[3-(trifluoromethyl)phenyl]pentan-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-methyl-4-[3-(trifluoromethyl)phenyl]pentan-2-one is CC1(O)CCC(N2CC(CC(=O)CC(C)(C)c3cccc(C(F)(F)F)c3)(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-methyl-4-[3-(trifluoromethyl)phenyl]pentan-2-one?

The InChIKey is BBTIVDTWOZYFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F5N2O4/c1-31(2,21-5-4-6-22(13-21)34(37,38)39)16-25(42)17-33(19-41(20-33)24-9-11-32(3,44)12-10-24)18-29(43)28-15-30(45-40-28)26-8-7-23(35)14-27(26)36/h4-8,13-15,24,44H,9-12,16-20H2,1-3H3.

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-methyl-4-[3-(trifluoromethyl)phenyl]pentan-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-methyl-4-[3-(trifluoromethyl)phenyl]pentan-2-one has a molecular weight of 632.67 g/mol, XLogP of 7.53, 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-methyl-4-[3-(trifluoromethyl)phenyl]pentan-2-one is sourced from PubChem (CID 167540203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).