2,2,2-trichloro-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]acetamide

C22H23Cl4N3O3 — CID 21167366

About 2,2,2-trichloro-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]acetamide

2,2,2-trichloro-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]acetamide (PubChem CID 21167366) has the molecular formula C22H23Cl4N3O3 and a molecular weight of 519.26 g/mol. Its IUPAC name is 2,2,2-trichloro-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2,2,2-trichloro-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]acetamide
• PubChem CID: 21167366
• Molecular Formula: C22H23Cl4N3O3
• Molecular Weight: 519.26 g/mol
• Exact Mass: 517.05
• IUPAC Name: 2,2,2-trichloro-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]acetamide
• SMILES: CCCOc1ccc(C(=O)N2CCN(c3ccc(NC(=O)C(Cl)(Cl)Cl)cc3Cl)CC2)cc1
• InChI: InChI=1S/C22H23Cl4N3O3/c1-2-13-32-17-6-3-15(4-7-17)20(30)29-11-9-28(10-12-29)19-8-5-16(14-18(19)23)27-21(31)22(24,25)26/h3-8,14H,2,9-13H2,1H3,(H,27,31)
• InChIKey: DRQQEPMEBLYBQJ-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.26
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]acetamide?

The IUPAC name of 2,2,2-trichloro-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]acetamide (CID 21167366) is 2,2,2-trichloro-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]acetamide.

What is the SMILES notation for 2,2,2-trichloro-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]acetamide?

The canonical SMILES for 2,2,2-trichloro-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]acetamide is CCCOc1ccc(C(=O)N2CCN(c3ccc(NC(=O)C(Cl)(Cl)Cl)cc3Cl)CC2)cc1.

What is the InChIKey of 2,2,2-trichloro-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]acetamide?

The InChIKey is DRQQEPMEBLYBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl4N3O3/c1-2-13-32-17-6-3-15(4-7-17)20(30)29-11-9-28(10-12-29)19-8-5-16(14-18(19)23)27-21(31)22(24,25)26/h3-8,14H,2,9-13H2,1H3,(H,27,31).

What are the key properties of 2,2,2-trichloro-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]acetamide?

2,2,2-trichloro-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]acetamide has a molecular weight of 519.26 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloro-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]acetamide is sourced from PubChem (CID 21167366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).