N-[2-[4-[6-(2,4-dichlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-methyl-N-[(1R)-1-phenylethyl]butanamide

C29H33Cl2N5O2 — CID 98272724

About N-[2-[4-[6-(2,4-dichlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-methyl-N-[(1R)-1-phenylethyl]butanamide

N-[2-[4-[6-(2,4-dichlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-methyl-N-[(1R)-1-phenylethyl]butanamide (PubChem CID 98272724) has the molecular formula C29H33Cl2N5O2 and a molecular weight of 554.52 g/mol. Its IUPAC name is N-[2-[4-[6-(2,4-dichlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-methyl-N-[(1R)-1-phenylethyl]butanamide.

Molecular Properties

• Compound Name: N-[2-[4-[6-(2,4-dichlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-methyl-N-[(1R)-1-phenylethyl]butanamide
• PubChem CID: 98272724
• Molecular Formula: C29H33Cl2N5O2
• Molecular Weight: 554.52 g/mol
• Exact Mass: 553.20
• IUPAC Name: N-[2-[4-[6-(2,4-dichlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-methyl-N-[(1R)-1-phenylethyl]butanamide
• SMILES: CC(C)CC(=O)N(CC(=O)N1CCN(c2ccc(-c3ccc(Cl)cc3Cl)nn2)CC1)[C@H](C)c1ccccc1
• InChI: InChI=1S/C29H33Cl2N5O2/c1-20(2)17-28(37)36(21(3)22-7-5-4-6-8-22)19-29(38)35-15-13-34(14-16-35)27-12-11-26(32-33-27)24-10-9-23(30)18-25(24)31/h4-12,18,20-21H,13-17,19H2,1-3H3/t21-/m1/s1
• InChIKey: BFVNQOXLZCGERY-OAQYLSRUSA-N
• XLogP: 5.73
• TPSA: 69.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.52
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[6-(2,4-dichlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-methyl-N-[(1R)-1-phenylethyl]butanamide?

The IUPAC name of N-[2-[4-[6-(2,4-dichlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-methyl-N-[(1R)-1-phenylethyl]butanamide (CID 98272724) is N-[2-[4-[6-(2,4-dichlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-methyl-N-[(1R)-1-phenylethyl]butanamide.

What is the SMILES notation for N-[2-[4-[6-(2,4-dichlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-methyl-N-[(1R)-1-phenylethyl]butanamide?

The canonical SMILES for N-[2-[4-[6-(2,4-dichlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-methyl-N-[(1R)-1-phenylethyl]butanamide is CC(C)CC(=O)N(CC(=O)N1CCN(c2ccc(-c3ccc(Cl)cc3Cl)nn2)CC1)[C@H](C)c1ccccc1.

What is the InChIKey of N-[2-[4-[6-(2,4-dichlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-methyl-N-[(1R)-1-phenylethyl]butanamide?

The InChIKey is BFVNQOXLZCGERY-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H33Cl2N5O2/c1-20(2)17-28(37)36(21(3)22-7-5-4-6-8-22)19-29(38)35-15-13-34(14-16-35)27-12-11-26(32-33-27)24-10-9-23(30)18-25(24)31/h4-12,18,20-21H,13-17,19H2,1-3H3/t21-/m1/s1.

What are the key properties of N-[2-[4-[6-(2,4-dichlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-methyl-N-[(1R)-1-phenylethyl]butanamide?

N-[2-[4-[6-(2,4-dichlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-methyl-N-[(1R)-1-phenylethyl]butanamide has a molecular weight of 554.52 g/mol, XLogP of 5.73, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[6-(2,4-dichlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-methyl-N-[(1R)-1-phenylethyl]butanamide is sourced from PubChem (CID 98272724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).