4-(2,5-difluorophenyl)-N-[2-oxo-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]benzamide

C27H22F5N3O3 — CID 25166706

About 4-(2,5-difluorophenyl)-N-[2-oxo-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]benzamide

4-(2,5-difluorophenyl)-N-[2-oxo-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]benzamide (PubChem CID 25166706) has the molecular formula C27H22F5N3O3 and a molecular weight of 531.48 g/mol. Its IUPAC name is 4-(2,5-difluorophenyl)-N-[2-oxo-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-(2,5-difluorophenyl)-N-[2-oxo-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]benzamide
• PubChem CID: 25166706
• Molecular Formula: C27H22F5N3O3
• Molecular Weight: 531.48 g/mol
• Exact Mass: 531.16
• IUPAC Name: 4-(2,5-difluorophenyl)-N-[2-oxo-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]benzamide
• SMILES: O=C(NCC(=O)N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1)c1ccc(-c2cc(F)ccc2F)cc1
• InChI: InChI=1S/C27H22F5N3O3/c28-19-9-10-23(29)21(15-19)17-5-7-18(8-6-17)25(37)33-16-24(36)34-11-13-35(14-12-34)26(38)20-3-1-2-4-22(20)27(30,31)32/h1-10,15H,11-14,16H2,(H,33,37)
• InChIKey: ULLBEKQOBUPQJQ-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.48
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-difluorophenyl)-N-[2-oxo-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]benzamide?

The IUPAC name of 4-(2,5-difluorophenyl)-N-[2-oxo-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]benzamide (CID 25166706) is 4-(2,5-difluorophenyl)-N-[2-oxo-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]benzamide.

What is the SMILES notation for 4-(2,5-difluorophenyl)-N-[2-oxo-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]benzamide?

The canonical SMILES for 4-(2,5-difluorophenyl)-N-[2-oxo-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]benzamide is O=C(NCC(=O)N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1)c1ccc(-c2cc(F)ccc2F)cc1.

What is the InChIKey of 4-(2,5-difluorophenyl)-N-[2-oxo-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]benzamide?

The InChIKey is ULLBEKQOBUPQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F5N3O3/c28-19-9-10-23(29)21(15-19)17-5-7-18(8-6-17)25(37)33-16-24(36)34-11-13-35(14-12-34)26(38)20-3-1-2-4-22(20)27(30,31)32/h1-10,15H,11-14,16H2,(H,33,37).

What are the key properties of 4-(2,5-difluorophenyl)-N-[2-oxo-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]benzamide?

4-(2,5-difluorophenyl)-N-[2-oxo-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]benzamide has a molecular weight of 531.48 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,5-difluorophenyl)-N-[2-oxo-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]benzamide is sourced from PubChem (CID 25166706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).