N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-phenyl-N-[3-(3-piperazin-1-ylphenoxy)propyl]propan-1-amine

C30H35ClF3N3O — CID 69252122

About N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-phenyl-N-[3-(3-piperazin-1-ylphenoxy)propyl]propan-1-amine

N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-phenyl-N-[3-(3-piperazin-1-ylphenoxy)propyl]propan-1-amine (PubChem CID 69252122) has the molecular formula C30H35ClF3N3O and a molecular weight of 546.08 g/mol. Its IUPAC name is N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-phenyl-N-[3-(3-piperazin-1-ylphenoxy)propyl]propan-1-amine.

Molecular Properties

• Compound Name: N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-phenyl-N-[3-(3-piperazin-1-ylphenoxy)propyl]propan-1-amine
• PubChem CID: 69252122
• Molecular Formula: C30H35ClF3N3O
• Molecular Weight: 546.08 g/mol
• Exact Mass: 545.24
• IUPAC Name: N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-phenyl-N-[3-(3-piperazin-1-ylphenoxy)propyl]propan-1-amine
• SMILES: CC(CN(CCCOc1cccc(N2CCNCC2)c1)Cc1cccc(C(F)(F)F)c1Cl)c1ccccc1
• InChI: InChI=1S/C30H35ClF3N3O/c1-23(24-8-3-2-4-9-24)21-36(22-25-10-5-13-28(29(25)31)30(32,33)34)16-7-19-38-27-12-6-11-26(20-27)37-17-14-35-15-18-37/h2-6,8-13,20,23,35H,7,14-19,21-22H2,1H3
• InChIKey: WUVADYONCSLFAW-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 27.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.08
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-phenyl-N-[3-(3-piperazin-1-ylphenoxy)propyl]propan-1-amine?

The IUPAC name of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-phenyl-N-[3-(3-piperazin-1-ylphenoxy)propyl]propan-1-amine (CID 69252122) is N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-phenyl-N-[3-(3-piperazin-1-ylphenoxy)propyl]propan-1-amine.

What is the SMILES notation for N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-phenyl-N-[3-(3-piperazin-1-ylphenoxy)propyl]propan-1-amine?

The canonical SMILES for N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-phenyl-N-[3-(3-piperazin-1-ylphenoxy)propyl]propan-1-amine is CC(CN(CCCOc1cccc(N2CCNCC2)c1)Cc1cccc(C(F)(F)F)c1Cl)c1ccccc1.

What is the InChIKey of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-phenyl-N-[3-(3-piperazin-1-ylphenoxy)propyl]propan-1-amine?

The InChIKey is WUVADYONCSLFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClF3N3O/c1-23(24-8-3-2-4-9-24)21-36(22-25-10-5-13-28(29(25)31)30(32,33)34)16-7-19-38-27-12-6-11-26(20-27)37-17-14-35-15-18-37/h2-6,8-13,20,23,35H,7,14-19,21-22H2,1H3.

What are the key properties of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-phenyl-N-[3-(3-piperazin-1-ylphenoxy)propyl]propan-1-amine?

N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-phenyl-N-[3-(3-piperazin-1-ylphenoxy)propyl]propan-1-amine has a molecular weight of 546.08 g/mol, XLogP of 6.84, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-phenyl-N-[3-(3-piperazin-1-ylphenoxy)propyl]propan-1-amine is sourced from PubChem (CID 69252122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).