N-(4-acetylphenyl)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-phenylpropanamide

C28H24ClN7O4 — CID 169323951

About N-(4-acetylphenyl)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-phenylpropanamide

N-(4-acetylphenyl)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-phenylpropanamide (PubChem CID 169323951) has the molecular formula C28H24ClN7O4 and a molecular weight of 558.00 g/mol. Its IUPAC name is N-(4-acetylphenyl)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-(4-acetylphenyl)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-phenylpropanamide
• PubChem CID: 169323951
• Molecular Formula: C28H24ClN7O4
• Molecular Weight: 558.00 g/mol
• Exact Mass: 557.16
• IUPAC Name: N-(4-acetylphenyl)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-phenylpropanamide
• SMILES: CC(=O)c1ccc(NC(=O)C(Cc2ccccc2)N2CC(=O)N(c3cc(Cl)ccc3-n3cnnn3)CC2=O)cc1
• InChI: InChI=1S/C28H24ClN7O4/c1-18(37)20-7-10-22(11-8-20)31-28(40)25(13-19-5-3-2-4-6-19)35-16-26(38)34(15-27(35)39)24-14-21(29)9-12-23(24)36-17-30-32-33-36/h2-12,14,17,25H,13,15-16H2,1H3,(H,31,40)
• InChIKey: KCIYFFKJKQMGCM-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 130.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.00
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-phenylpropanamide?

The IUPAC name of N-(4-acetylphenyl)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-phenylpropanamide (CID 169323951) is N-(4-acetylphenyl)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-phenylpropanamide.

What is the SMILES notation for N-(4-acetylphenyl)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-phenylpropanamide?

The canonical SMILES for N-(4-acetylphenyl)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-phenylpropanamide is CC(=O)c1ccc(NC(=O)C(Cc2ccccc2)N2CC(=O)N(c3cc(Cl)ccc3-n3cnnn3)CC2=O)cc1.

What is the InChIKey of N-(4-acetylphenyl)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-phenylpropanamide?

The InChIKey is KCIYFFKJKQMGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN7O4/c1-18(37)20-7-10-22(11-8-20)31-28(40)25(13-19-5-3-2-4-6-19)35-16-26(38)34(15-27(35)39)24-14-21(29)9-12-23(24)36-17-30-32-33-36/h2-12,14,17,25H,13,15-16H2,1H3,(H,31,40).

What are the key properties of N-(4-acetylphenyl)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-phenylpropanamide?

N-(4-acetylphenyl)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-phenylpropanamide has a molecular weight of 558.00 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-acetylphenyl)-2-[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2,5-dioxopiperazin-1-yl]-3-phenylpropanamide is sourced from PubChem (CID 169323951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).