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

C34H40ClF2N3O3 — CID 167539512

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

4-(3-chlorophenyl)-1-[3-[2-[3-(2,4-difluorophenyl)-1-methylpyrazol-5-yl]-2-oxoethyl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-4-methylpentan-2-one (PubChem CID 167539512) has the molecular formula C34H40ClF2N3O3 and a molecular weight of 612.16 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-1-[3-[2-[3-(2,4-difluorophenyl)-1-methylpyrazol-5-yl]-2-oxoethyl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-4-methylpentan-2-one.

Molecular Properties

• Compound Name: 4-(3-chlorophenyl)-1-[3-[2-[3-(2,4-difluorophenyl)-1-methylpyrazol-5-yl]-2-oxoethyl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-4-methylpentan-2-one
• PubChem CID: 167539512
• Molecular Formula: C34H40ClF2N3O3
• Molecular Weight: 612.16 g/mol
• Exact Mass: 611.27
• IUPAC Name: 4-(3-chlorophenyl)-1-[3-[2-[3-(2,4-difluorophenyl)-1-methylpyrazol-5-yl]-2-oxoethyl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-4-methylpentan-2-one
• SMILES: Cn1nc(-c2ccc(F)cc2F)cc1C(=O)CC1(CC(=O)CC(C)(C)c2cccc(Cl)c2)CN(C2CCC(C)(O)CC2)C1
• InChI: InChI=1S/C34H40ClF2N3O3/c1-32(2,22-6-5-7-23(35)14-22)17-26(41)18-34(20-40(21-34)25-10-12-33(3,43)13-11-25)19-31(42)30-16-29(38-39(30)4)27-9-8-24(36)15-28(27)37/h5-9,14-16,25,43H,10-13,17-21H2,1-4H3
• InChIKey: AZHUWVAYMULPOP-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 75.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.16
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-(3-chlorophenyl)-1-[3-[2-[3-(2,4-difluorophenyl)-1-methylpyrazol-5-yl]-2-oxoethyl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-4-methylpentan-2-one (CID 167539512) is 4-(3-chlorophenyl)-1-[3-[2-[3-(2,4-difluorophenyl)-1-methylpyrazol-5-yl]-2-oxoethyl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-4-methylpentan-2-one.

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

The canonical SMILES for 4-(3-chlorophenyl)-1-[3-[2-[3-(2,4-difluorophenyl)-1-methylpyrazol-5-yl]-2-oxoethyl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-4-methylpentan-2-one is Cn1nc(-c2ccc(F)cc2F)cc1C(=O)CC1(CC(=O)CC(C)(C)c2cccc(Cl)c2)CN(C2CCC(C)(O)CC2)C1.

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

The InChIKey is AZHUWVAYMULPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40ClF2N3O3/c1-32(2,22-6-5-7-23(35)14-22)17-26(41)18-34(20-40(21-34)25-10-12-33(3,43)13-11-25)19-31(42)30-16-29(38-39(30)4)27-9-8-24(36)15-28(27)37/h5-9,14-16,25,43H,10-13,17-21H2,1-4H3.

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

4-(3-chlorophenyl)-1-[3-[2-[3-(2,4-difluorophenyl)-1-methylpyrazol-5-yl]-2-oxoethyl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-4-methylpentan-2-one has a molecular weight of 612.16 g/mol, XLogP of 6.91, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-chlorophenyl)-1-[3-[2-[3-(2,4-difluorophenyl)-1-methylpyrazol-5-yl]-2-oxoethyl]-1-(4-hydroxy-4-methylcyclohexyl)azetidin-3-yl]-4-methylpentan-2-one is sourced from PubChem (CID 167539512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).