N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-methyl-N-[(1S)-1-phenylethyl]benzamide

C32H32ClN5O2 — CID 98433848

About N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-methyl-N-[(1S)-1-phenylethyl]benzamide

N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-methyl-N-[(1S)-1-phenylethyl]benzamide (PubChem CID 98433848) has the molecular formula C32H32ClN5O2 and a molecular weight of 554.09 g/mol. Its IUPAC name is N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-methyl-N-[(1S)-1-phenylethyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-methyl-N-[(1S)-1-phenylethyl]benzamide
• PubChem CID: 98433848
• Molecular Formula: C32H32ClN5O2
• Molecular Weight: 554.09 g/mol
• Exact Mass: 553.22
• IUPAC Name: N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-methyl-N-[(1S)-1-phenylethyl]benzamide
• SMILES: Cc1ccc(C(=O)N(CC(=O)N2CCN(c3ccc(-c4ccccc4Cl)nn3)CC2)[C@@H](C)c2ccccc2)cc1
• InChI: InChI=1S/C32H32ClN5O2/c1-23-12-14-26(15-13-23)32(40)38(24(2)25-8-4-3-5-9-25)22-31(39)37-20-18-36(19-21-37)30-17-16-29(34-35-30)27-10-6-7-11-28(27)33/h3-17,24H,18-22H2,1-2H3/t24-/m0/s1
• InChIKey: HSISSPUGRMDGGZ-DEOSSOPVSA-N
• XLogP: 5.66
• TPSA: 69.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.09
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-methyl-N-[(1S)-1-phenylethyl]benzamide?

The IUPAC name of N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-methyl-N-[(1S)-1-phenylethyl]benzamide (CID 98433848) is N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-methyl-N-[(1S)-1-phenylethyl]benzamide.

What is the SMILES notation for N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-methyl-N-[(1S)-1-phenylethyl]benzamide?

The canonical SMILES for N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-methyl-N-[(1S)-1-phenylethyl]benzamide is Cc1ccc(C(=O)N(CC(=O)N2CCN(c3ccc(-c4ccccc4Cl)nn3)CC2)[C@@H](C)c2ccccc2)cc1.

What is the InChIKey of N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-methyl-N-[(1S)-1-phenylethyl]benzamide?

The InChIKey is HSISSPUGRMDGGZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H32ClN5O2/c1-23-12-14-26(15-13-23)32(40)38(24(2)25-8-4-3-5-9-25)22-31(39)37-20-18-36(19-21-37)30-17-16-29(34-35-30)27-10-6-7-11-28(27)33/h3-17,24H,18-22H2,1-2H3/t24-/m0/s1.

What are the key properties of N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-methyl-N-[(1S)-1-phenylethyl]benzamide?

N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-methyl-N-[(1S)-1-phenylethyl]benzamide has a molecular weight of 554.09 g/mol, XLogP of 5.66, 7 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-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-methyl-N-[(1S)-1-phenylethyl]benzamide is sourced from PubChem (CID 98433848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).