4-chloro-2-[2-(dimethylamino)-2-oxoethoxy]-N-[2-[4-[(2,4,5-trifluorophenyl)methyl]piperazin-1-yl]ethyl]benzamide

C24H28ClF3N4O3 — CID 18536218

About 4-chloro-2-[2-(dimethylamino)-2-oxoethoxy]-N-[2-[4-[(2,4,5-trifluorophenyl)methyl]piperazin-1-yl]ethyl]benzamide

4-chloro-2-[2-(dimethylamino)-2-oxoethoxy]-N-[2-[4-[(2,4,5-trifluorophenyl)methyl]piperazin-1-yl]ethyl]benzamide (PubChem CID 18536218) has the molecular formula C24H28ClF3N4O3 and a molecular weight of 512.96 g/mol. Its IUPAC name is 4-chloro-2-[2-(dimethylamino)-2-oxoethoxy]-N-[2-[4-[(2,4,5-trifluorophenyl)methyl]piperazin-1-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-2-[2-(dimethylamino)-2-oxoethoxy]-N-[2-[4-[(2,4,5-trifluorophenyl)methyl]piperazin-1-yl]ethyl]benzamide
• PubChem CID: 18536218
• Molecular Formula: C24H28ClF3N4O3
• Molecular Weight: 512.96 g/mol
• Exact Mass: 512.18
• IUPAC Name: 4-chloro-2-[2-(dimethylamino)-2-oxoethoxy]-N-[2-[4-[(2,4,5-trifluorophenyl)methyl]piperazin-1-yl]ethyl]benzamide
• SMILES: CN(C)C(=O)COc1cc(Cl)ccc1C(=O)NCCN1CCN(Cc2cc(F)c(F)cc2F)CC1
• InChI: InChI=1S/C24H28ClF3N4O3/c1-30(2)23(33)15-35-22-12-17(25)3-4-18(22)24(34)29-5-6-31-7-9-32(10-8-31)14-16-11-20(27)21(28)13-19(16)26/h3-4,11-13H,5-10,14-15H2,1-2H3,(H,29,34)
• InChIKey: QCOCXZUHJZFIMW-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 65.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.96
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[2-(dimethylamino)-2-oxoethoxy]-N-[2-[4-[(2,4,5-trifluorophenyl)methyl]piperazin-1-yl]ethyl]benzamide?

The IUPAC name of 4-chloro-2-[2-(dimethylamino)-2-oxoethoxy]-N-[2-[4-[(2,4,5-trifluorophenyl)methyl]piperazin-1-yl]ethyl]benzamide (CID 18536218) is 4-chloro-2-[2-(dimethylamino)-2-oxoethoxy]-N-[2-[4-[(2,4,5-trifluorophenyl)methyl]piperazin-1-yl]ethyl]benzamide.

What is the SMILES notation for 4-chloro-2-[2-(dimethylamino)-2-oxoethoxy]-N-[2-[4-[(2,4,5-trifluorophenyl)methyl]piperazin-1-yl]ethyl]benzamide?

The canonical SMILES for 4-chloro-2-[2-(dimethylamino)-2-oxoethoxy]-N-[2-[4-[(2,4,5-trifluorophenyl)methyl]piperazin-1-yl]ethyl]benzamide is CN(C)C(=O)COc1cc(Cl)ccc1C(=O)NCCN1CCN(Cc2cc(F)c(F)cc2F)CC1.

What is the InChIKey of 4-chloro-2-[2-(dimethylamino)-2-oxoethoxy]-N-[2-[4-[(2,4,5-trifluorophenyl)methyl]piperazin-1-yl]ethyl]benzamide?

The InChIKey is QCOCXZUHJZFIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClF3N4O3/c1-30(2)23(33)15-35-22-12-17(25)3-4-18(22)24(34)29-5-6-31-7-9-32(10-8-31)14-16-11-20(27)21(28)13-19(16)26/h3-4,11-13H,5-10,14-15H2,1-2H3,(H,29,34).

What are the key properties of 4-chloro-2-[2-(dimethylamino)-2-oxoethoxy]-N-[2-[4-[(2,4,5-trifluorophenyl)methyl]piperazin-1-yl]ethyl]benzamide?

4-chloro-2-[2-(dimethylamino)-2-oxoethoxy]-N-[2-[4-[(2,4,5-trifluorophenyl)methyl]piperazin-1-yl]ethyl]benzamide has a molecular weight of 512.96 g/mol, XLogP of 2.77, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-2-[2-(dimethylamino)-2-oxoethoxy]-N-[2-[4-[(2,4,5-trifluorophenyl)methyl]piperazin-1-yl]ethyl]benzamide is sourced from PubChem (CID 18536218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).