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-pyridin-4-ylpentan-2-one

C32H37F2N3O4 — CID 167630053

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-pyridin-4-ylpentan-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-pyridin-4-ylpentan-2-one (PubChem CID 167630053) has the molecular formula C32H37F2N3O4 and a molecular weight of 565.66 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-methyl-4-pyridin-4-ylpentan-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-pyridin-4-ylpentan-2-one
• PubChem CID: 167630053
• Molecular Formula: C32H37F2N3O4
• Molecular Weight: 565.66 g/mol
• Exact Mass: 565.28
• 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-pyridin-4-ylpentan-2-one
• SMILES: CC1(O)CCC(N2CC(CC(=O)CC(C)(C)c3ccncc3)(CC(=O)c3cc(-c4ccc(F)cc4F)on3)C2)CC1
• InChI: InChI=1S/C32H37F2N3O4/c1-30(2,21-8-12-35-13-9-21)16-24(38)17-32(19-37(20-32)23-6-10-31(3,40)11-7-23)18-28(39)27-15-29(41-36-27)25-5-4-22(33)14-26(25)34/h4-5,8-9,12-15,23,40H,6-7,10-11,16-20H2,1-3H3
• InChIKey: NQVAPBKBISEAMC-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 96.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.66
LogP ≤ 5	5.91
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-methyl-4-pyridin-4-ylpentan-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-pyridin-4-ylpentan-2-one (CID 167630053) 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-pyridin-4-ylpentan-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-pyridin-4-ylpentan-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-pyridin-4-ylpentan-2-one is CC1(O)CCC(N2CC(CC(=O)CC(C)(C)c3ccncc3)(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-pyridin-4-ylpentan-2-one?

The InChIKey is NQVAPBKBISEAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F2N3O4/c1-30(2,21-8-12-35-13-9-21)16-24(38)17-32(19-37(20-32)23-6-10-31(3,40)11-7-23)18-28(39)27-15-29(41-36-27)25-5-4-22(33)14-26(25)34/h4-5,8-9,12-15,23,40H,6-7,10-11,16-20H2,1-3H3.

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-pyridin-4-ylpentan-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-pyridin-4-ylpentan-2-one has a molecular weight of 565.66 g/mol, XLogP of 5.91, 10 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-methyl-4-pyridin-4-ylpentan-2-one is sourced from PubChem (CID 167630053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).