N-(3,4-dichlorophenyl)-4-[[(3-nitrophenyl)methylamino]methyl]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid

C22H23Cl2F3N4O5 — CID 44535909

About N-(3,4-dichlorophenyl)-4-[[(3-nitrophenyl)methylamino]methyl]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid

N-(3,4-dichlorophenyl)-4-[[(3-nitrophenyl)methylamino]methyl]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44535909) has the molecular formula C22H23Cl2F3N4O5 and a molecular weight of 551.35 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-4-[[(3-nitrophenyl)methylamino]methyl]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-(3,4-dichlorophenyl)-4-[[(3-nitrophenyl)methylamino]methyl]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44535909
• Molecular Formula: C22H23Cl2F3N4O5
• Molecular Weight: 551.35 g/mol
• Exact Mass: 550.10
• IUPAC Name: N-(3,4-dichlorophenyl)-4-[[(3-nitrophenyl)methylamino]methyl]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(Nc1ccc(Cl)c(Cl)c1)N1CCC(CNCc2cccc([N+](=O)[O-])c2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H22Cl2N4O3.C2HF3O2/c21-18-5-4-16(11-19(18)22)24-20(27)25-8-6-14(7-9-25)12-23-13-15-2-1-3-17(10-15)26(28)29;3-2(4,5)1(6)7/h1-5,10-11,14,23H,6-9,12-13H2,(H,24,27);(H,6,7)
• InChIKey: AAKDMQJDOHXTQU-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 124.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.35
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	3
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-(3,4-dichlorophenyl)-4-[[(3-nitrophenyl)methylamino]methyl]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-(3,4-dichlorophenyl)-4-[[(3-nitrophenyl)methylamino]methyl]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid (CID 44535909) is N-(3,4-dichlorophenyl)-4-[[(3-nitrophenyl)methylamino]methyl]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-(3,4-dichlorophenyl)-4-[[(3-nitrophenyl)methylamino]methyl]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-(3,4-dichlorophenyl)-4-[[(3-nitrophenyl)methylamino]methyl]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid is O=C(Nc1ccc(Cl)c(Cl)c1)N1CCC(CNCc2cccc([N+](=O)[O-])c2)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of N-(3,4-dichlorophenyl)-4-[[(3-nitrophenyl)methylamino]methyl]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is AAKDMQJDOHXTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N4O3.C2HF3O2/c21-18-5-4-16(11-19(18)22)24-20(27)25-8-6-14(7-9-25)12-23-13-15-2-1-3-17(10-15)26(28)29;3-2(4,5)1(6)7/h1-5,10-11,14,23H,6-9,12-13H2,(H,24,27);(H,6,7).

What are the key properties of N-(3,4-dichlorophenyl)-4-[[(3-nitrophenyl)methylamino]methyl]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid?

N-(3,4-dichlorophenyl)-4-[[(3-nitrophenyl)methylamino]methyl]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 551.35 g/mol, XLogP of 5.57, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dichlorophenyl)-4-[[(3-nitrophenyl)methylamino]methyl]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44535909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).