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

C31H28Cl2FN5O2 — CID 98439604

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

N-[2-[4-[6-(2,4-dichlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-2-fluoro-N-[(1R)-1-phenylethyl]benzamide (PubChem CID 98439604) has the molecular formula C31H28Cl2FN5O2 and a molecular weight of 592.50 g/mol. Its IUPAC name is N-[2-[4-[6-(2,4-dichlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-2-fluoro-N-[(1R)-1-phenylethyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[4-[6-(2,4-dichlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-2-fluoro-N-[(1R)-1-phenylethyl]benzamide
• PubChem CID: 98439604
• Molecular Formula: C31H28Cl2FN5O2
• Molecular Weight: 592.50 g/mol
• Exact Mass: 591.16
• IUPAC Name: N-[2-[4-[6-(2,4-dichlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-2-fluoro-N-[(1R)-1-phenylethyl]benzamide
• SMILES: C[C@H](c1ccccc1)N(CC(=O)N1CCN(c2ccc(-c3ccc(Cl)cc3Cl)nn2)CC1)C(=O)c1ccccc1F
• InChI: InChI=1S/C31H28Cl2FN5O2/c1-21(22-7-3-2-4-8-22)39(31(41)25-9-5-6-10-27(25)34)20-30(40)38-17-15-37(16-18-38)29-14-13-28(35-36-29)24-12-11-23(32)19-26(24)33/h2-14,19,21H,15-18,20H2,1H3/t21-/m1/s1
• InChIKey: PCJVYOKCGMVLBI-OAQYLSRUSA-N
• XLogP: 6.14
• TPSA: 69.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.50
LogP ≤ 5	6.14
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]-2-fluoro-N-[(1R)-1-phenylethyl]benzamide?

The IUPAC name of N-[2-[4-[6-(2,4-dichlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-2-fluoro-N-[(1R)-1-phenylethyl]benzamide (CID 98439604) is N-[2-[4-[6-(2,4-dichlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-2-fluoro-N-[(1R)-1-phenylethyl]benzamide.

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

The canonical SMILES for N-[2-[4-[6-(2,4-dichlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-2-fluoro-N-[(1R)-1-phenylethyl]benzamide is C[C@H](c1ccccc1)N(CC(=O)N1CCN(c2ccc(-c3ccc(Cl)cc3Cl)nn2)CC1)C(=O)c1ccccc1F.

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

The InChIKey is PCJVYOKCGMVLBI-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H28Cl2FN5O2/c1-21(22-7-3-2-4-8-22)39(31(41)25-9-5-6-10-27(25)34)20-30(40)38-17-15-37(16-18-38)29-14-13-28(35-36-29)24-12-11-23(32)19-26(24)33/h2-14,19,21H,15-18,20H2,1H3/t21-/m1/s1.

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

N-[2-[4-[6-(2,4-dichlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-2-fluoro-N-[(1R)-1-phenylethyl]benzamide has a molecular weight of 592.50 g/mol, XLogP of 6.14, 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-(2,4-dichlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-2-fluoro-N-[(1R)-1-phenylethyl]benzamide is sourced from PubChem (CID 98439604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).