2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(4-nitrophenyl)acetamide

C21H21ClF3N5O4 — CID 27246868

About 2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(4-nitrophenyl)acetamide

2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(4-nitrophenyl)acetamide (PubChem CID 27246868) has the molecular formula C21H21ClF3N5O4 and a molecular weight of 499.88 g/mol. Its IUPAC name is 2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(4-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(4-nitrophenyl)acetamide
• PubChem CID: 27246868
• Molecular Formula: C21H21ClF3N5O4
• Molecular Weight: 499.88 g/mol
• Exact Mass: 499.12
• IUPAC Name: 2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(4-nitrophenyl)acetamide
• SMILES: O=C(CN1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1)Nc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C21H21ClF3N5O4/c22-18-6-3-15(11-17(18)21(23,24)25)27-20(32)13-29-9-7-28(8-10-29)12-19(31)26-14-1-4-16(5-2-14)30(33)34/h1-6,11H,7-10,12-13H2,(H,26,31)(H,27,32)
• InChIKey: ZHXBAILYTSYYBT-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 107.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.88
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(4-nitrophenyl)acetamide?

The IUPAC name of 2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(4-nitrophenyl)acetamide (CID 27246868) is 2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(4-nitrophenyl)acetamide.

What is the SMILES notation for 2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(4-nitrophenyl)acetamide?

The canonical SMILES for 2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(4-nitrophenyl)acetamide is O=C(CN1CCN(CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC1)Nc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(4-nitrophenyl)acetamide?

The InChIKey is ZHXBAILYTSYYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3N5O4/c22-18-6-3-15(11-17(18)21(23,24)25)27-20(32)13-29-9-7-28(8-10-29)12-19(31)26-14-1-4-16(5-2-14)30(33)34/h1-6,11H,7-10,12-13H2,(H,26,31)(H,27,32).

What are the key properties of 2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(4-nitrophenyl)acetamide?

2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(4-nitrophenyl)acetamide has a molecular weight of 499.88 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 27246868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).