1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-N-[(3-nitrophenyl)methyl]methanamine;2,2,2-trifluoroacetic acid

C22H24Cl2F3N3O4 — CID 44535795

About 1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-N-[(3-nitrophenyl)methyl]methanamine;2,2,2-trifluoroacetic acid

1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-N-[(3-nitrophenyl)methyl]methanamine;2,2,2-trifluoroacetic acid (PubChem CID 44535795) has the molecular formula C22H24Cl2F3N3O4 and a molecular weight of 522.35 g/mol. Its IUPAC name is 1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-N-[(3-nitrophenyl)methyl]methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-N-[(3-nitrophenyl)methyl]methanamine;2,2,2-trifluoroacetic acid
• PubChem CID: 44535795
• Molecular Formula: C22H24Cl2F3N3O4
• Molecular Weight: 522.35 g/mol
• Exact Mass: 521.11
• IUPAC Name: 1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-N-[(3-nitrophenyl)methyl]methanamine;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=[N+]([O-])c1cccc(CNCC2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)c1
• InChI: InChI=1S/C20H23Cl2N3O2.C2HF3O2/c21-19-5-4-17(11-20(19)22)14-24-8-6-15(7-9-24)12-23-13-16-2-1-3-18(10-16)25(26)27;3-2(4,5)1(6)7/h1-5,10-11,15,23H,6-9,12-14H2;(H,6,7)
• InChIKey: PEINVKQBQIOWND-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 95.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.35
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
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 1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-N-[(3-nitrophenyl)methyl]methanamine;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-N-[(3-nitrophenyl)methyl]methanamine;2,2,2-trifluoroacetic acid (CID 44535795) is 1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-N-[(3-nitrophenyl)methyl]methanamine;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-N-[(3-nitrophenyl)methyl]methanamine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=[N+]([O-])c1cccc(CNCC2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)c1.

What is the InChIKey of 1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-N-[(3-nitrophenyl)methyl]methanamine;2,2,2-trifluoroacetic acid?

The InChIKey is PEINVKQBQIOWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2N3O2.C2HF3O2/c21-19-5-4-17(11-20(19)22)14-24-8-6-15(7-9-24)12-23-13-16-2-1-3-18(10-16)25(26)27;3-2(4,5)1(6)7/h1-5,10-11,15,23H,6-9,12-14H2;(H,6,7).

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

1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-N-[(3-nitrophenyl)methyl]methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 522.35 g/mol, XLogP of 5.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-N-[(3-nitrophenyl)methyl]methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44535795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).