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

C31H29ClFN5O2 — CID 98414595

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

N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-fluoro-N-[(1S)-1-phenylethyl]benzamide (PubChem CID 98414595) has the molecular formula C31H29ClFN5O2 and a molecular weight of 558.06 g/mol. Its IUPAC name is N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-fluoro-N-[(1S)-1-phenylethyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-fluoro-N-[(1S)-1-phenylethyl]benzamide
• PubChem CID: 98414595
• Molecular Formula: C31H29ClFN5O2
• Molecular Weight: 558.06 g/mol
• Exact Mass: 557.20
• IUPAC Name: N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-fluoro-N-[(1S)-1-phenylethyl]benzamide
• SMILES: C[C@@H](c1ccccc1)N(CC(=O)N1CCN(c2ccc(-c3ccccc3Cl)nn2)CC1)C(=O)c1ccc(F)cc1
• InChI: InChI=1S/C31H29ClFN5O2/c1-22(23-7-3-2-4-8-23)38(31(40)24-11-13-25(33)14-12-24)21-30(39)37-19-17-36(18-20-37)29-16-15-28(34-35-29)26-9-5-6-10-27(26)32/h2-16,22H,17-21H2,1H3/t22-/m0/s1
• InChIKey: BUVFIOCNLCRQHT-QFIPXVFZSA-N
• XLogP: 5.49
• 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	558.06
LogP ≤ 5	5.49
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-fluoro-N-[(1S)-1-phenylethyl]benzamide?

The IUPAC name of N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-fluoro-N-[(1S)-1-phenylethyl]benzamide (CID 98414595) is N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-fluoro-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-fluoro-N-[(1S)-1-phenylethyl]benzamide?

The canonical SMILES for N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-fluoro-N-[(1S)-1-phenylethyl]benzamide is C[C@@H](c1ccccc1)N(CC(=O)N1CCN(c2ccc(-c3ccccc3Cl)nn2)CC1)C(=O)c1ccc(F)cc1.

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

The InChIKey is BUVFIOCNLCRQHT-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H29ClFN5O2/c1-22(23-7-3-2-4-8-23)38(31(40)24-11-13-25(33)14-12-24)21-30(39)37-19-17-36(18-20-37)29-16-15-28(34-35-29)26-9-5-6-10-27(26)32/h2-16,22H,17-21H2,1H3/t22-/m0/s1.

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

N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-fluoro-N-[(1S)-1-phenylethyl]benzamide has a molecular weight of 558.06 g/mol, XLogP of 5.49, 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-fluoro-N-[(1S)-1-phenylethyl]benzamide is sourced from PubChem (CID 98414595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).