N-(3-pyrrolidin-1-ylpropyl)-4-(trichloromethyl)-6-[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine

C18H19Cl3F3N5 — CID 118250364

About N-(3-pyrrolidin-1-ylpropyl)-4-(trichloromethyl)-6-[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine

N-(3-pyrrolidin-1-ylpropyl)-4-(trichloromethyl)-6-[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine (PubChem CID 118250364) has the molecular formula C18H19Cl3F3N5 and a molecular weight of 468.74 g/mol. Its IUPAC name is N-(3-pyrrolidin-1-ylpropyl)-4-(trichloromethyl)-6-[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine.

Molecular Properties

• Compound Name: N-(3-pyrrolidin-1-ylpropyl)-4-(trichloromethyl)-6-[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
• PubChem CID: 118250364
• Molecular Formula: C18H19Cl3F3N5
• Molecular Weight: 468.74 g/mol
• Exact Mass: 467.07
• IUPAC Name: N-(3-pyrrolidin-1-ylpropyl)-4-(trichloromethyl)-6-[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
• SMILES: FC(F)(F)c1ccc(-c2nc(NCCCN3CCCC3)nc(C(Cl)(Cl)Cl)n2)cc1
• InChI: InChI=1S/C18H19Cl3F3N5/c19-17(20,21)15-26-14(12-4-6-13(7-5-12)18(22,23)24)27-16(28-15)25-8-3-11-29-9-1-2-10-29/h4-7H,1-3,8-11H2,(H,25,26,27,28)
• InChIKey: VLHPSUQZHFYUPE-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 53.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.74
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-pyrrolidin-1-ylpropyl)-4-(trichloromethyl)-6-[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine?

The IUPAC name of N-(3-pyrrolidin-1-ylpropyl)-4-(trichloromethyl)-6-[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine (CID 118250364) is N-(3-pyrrolidin-1-ylpropyl)-4-(trichloromethyl)-6-[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine.

What is the SMILES notation for N-(3-pyrrolidin-1-ylpropyl)-4-(trichloromethyl)-6-[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine?

The canonical SMILES for N-(3-pyrrolidin-1-ylpropyl)-4-(trichloromethyl)-6-[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine is FC(F)(F)c1ccc(-c2nc(NCCCN3CCCC3)nc(C(Cl)(Cl)Cl)n2)cc1.

What is the InChIKey of N-(3-pyrrolidin-1-ylpropyl)-4-(trichloromethyl)-6-[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine?

The InChIKey is VLHPSUQZHFYUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl3F3N5/c19-17(20,21)15-26-14(12-4-6-13(7-5-12)18(22,23)24)27-16(28-15)25-8-3-11-29-9-1-2-10-29/h4-7H,1-3,8-11H2,(H,25,26,27,28).

What are the key properties of N-(3-pyrrolidin-1-ylpropyl)-4-(trichloromethyl)-6-[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine?

N-(3-pyrrolidin-1-ylpropyl)-4-(trichloromethyl)-6-[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine has a molecular weight of 468.74 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-pyrrolidin-1-ylpropyl)-4-(trichloromethyl)-6-[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 118250364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).