N-[[3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-amine

C25H26F6N4O — CID 142679761

About N-[[3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-amine

N-[[3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-amine (PubChem CID 142679761) has the molecular formula C25H26F6N4O and a molecular weight of 512.50 g/mol. Its IUPAC name is N-[[3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-amine.

Molecular Properties

• Compound Name: N-[[3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-amine
• PubChem CID: 142679761
• Molecular Formula: C25H26F6N4O
• Molecular Weight: 512.50 g/mol
• Exact Mass: 512.20
• IUPAC Name: N-[[3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-amine
• SMILES: FC(F)(F)c1cccc(N2CCN(CCCNCc3cc(-c4ccccc4C(F)(F)F)no3)CC2)c1
• InChI: InChI=1S/C25H26F6N4O/c26-24(27,28)18-5-3-6-19(15-18)35-13-11-34(12-14-35)10-4-9-32-17-20-16-23(33-36-20)21-7-1-2-8-22(21)25(29,30)31/h1-3,5-8,15-16,32H,4,9-14,17H2
• InChIKey: QPZGOJYTAYSOKZ-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 44.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.50
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-amine?

The IUPAC name of N-[[3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-amine (CID 142679761) is N-[[3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-amine.

What is the SMILES notation for N-[[3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-amine?

The canonical SMILES for N-[[3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-amine is FC(F)(F)c1cccc(N2CCN(CCCNCc3cc(-c4ccccc4C(F)(F)F)no3)CC2)c1.

What is the InChIKey of N-[[3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-amine?

The InChIKey is QPZGOJYTAYSOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F6N4O/c26-24(27,28)18-5-3-6-19(15-18)35-13-11-34(12-14-35)10-4-9-32-17-20-16-23(33-36-20)21-7-1-2-8-22(21)25(29,30)31/h1-3,5-8,15-16,32H,4,9-14,17H2.

What are the key properties of N-[[3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-amine?

N-[[3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-amine has a molecular weight of 512.50 g/mol, XLogP of 5.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methyl]-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-amine is sourced from PubChem (CID 142679761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).