N-(2,3-dichlorophenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide

C20H19Cl2F3N4O3 — CID 46801992

About N-(2,3-dichlorophenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide

N-(2,3-dichlorophenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide (PubChem CID 46801992) has the molecular formula C20H19Cl2F3N4O3 and a molecular weight of 491.30 g/mol. Its IUPAC name is N-(2,3-dichlorophenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide.

Molecular Properties

• Compound Name: N-(2,3-dichlorophenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
• PubChem CID: 46801992
• Molecular Formula: C20H19Cl2F3N4O3
• Molecular Weight: 491.30 g/mol
• Exact Mass: 490.08
• IUPAC Name: N-(2,3-dichlorophenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
• SMILES: CC(C(=O)Nc1cccc(Cl)c1Cl)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
• InChI: InChI=1S/C20H19Cl2F3N4O3/c1-12(19(30)26-15-4-2-3-14(21)18(15)22)27-7-9-28(10-8-27)16-6-5-13(20(23,24)25)11-17(16)29(31)32/h2-6,11-12H,7-10H2,1H3,(H,26,30)
• InChIKey: OLPZIBQDSRVAPM-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 78.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.30
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 N-(2,3-dichlorophenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide?

The IUPAC name of N-(2,3-dichlorophenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide (CID 46801992) is N-(2,3-dichlorophenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide.

What is the SMILES notation for N-(2,3-dichlorophenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide?

The canonical SMILES for N-(2,3-dichlorophenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide is CC(C(=O)Nc1cccc(Cl)c1Cl)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.

What is the InChIKey of N-(2,3-dichlorophenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide?

The InChIKey is OLPZIBQDSRVAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2F3N4O3/c1-12(19(30)26-15-4-2-3-14(21)18(15)22)27-7-9-28(10-8-27)16-6-5-13(20(23,24)25)11-17(16)29(31)32/h2-6,11-12H,7-10H2,1H3,(H,26,30).

What are the key properties of N-(2,3-dichlorophenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide?

N-(2,3-dichlorophenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide has a molecular weight of 491.30 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dichlorophenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide is sourced from PubChem (CID 46801992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).