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

C27H33F3N4O2 — CID 142679599

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

N-ethyl-3-[4-(4-methylphenyl)piperazin-1-yl]-N-[[3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]methyl]propan-1-amine (PubChem CID 142679599) has the molecular formula C27H33F3N4O2 and a molecular weight of 502.58 g/mol. Its IUPAC name is N-ethyl-3-[4-(4-methylphenyl)piperazin-1-yl]-N-[[3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]methyl]propan-1-amine.

Molecular Properties

• Compound Name: N-ethyl-3-[4-(4-methylphenyl)piperazin-1-yl]-N-[[3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]methyl]propan-1-amine
• PubChem CID: 142679599
• Molecular Formula: C27H33F3N4O2
• Molecular Weight: 502.58 g/mol
• Exact Mass: 502.26
• IUPAC Name: N-ethyl-3-[4-(4-methylphenyl)piperazin-1-yl]-N-[[3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]methyl]propan-1-amine
• SMILES: CCN(CCCN1CCN(c2ccc(C)cc2)CC1)Cc1cc(-c2ccc(OC(F)(F)F)cc2)no1
• InChI: InChI=1S/C27H33F3N4O2/c1-3-32(13-4-14-33-15-17-34(18-16-33)23-9-5-21(2)6-10-23)20-25-19-26(31-36-25)22-7-11-24(12-8-22)35-27(28,29)30/h5-12,19H,3-4,13-18,20H2,1-2H3
• InChIKey: FFTAAJGHPCOGDC-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 44.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.58
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-ethyl-3-[4-(4-methylphenyl)piperazin-1-yl]-N-[[3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]methyl]propan-1-amine (CID 142679599) is N-ethyl-3-[4-(4-methylphenyl)piperazin-1-yl]-N-[[3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]methyl]propan-1-amine.

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

The canonical SMILES for N-ethyl-3-[4-(4-methylphenyl)piperazin-1-yl]-N-[[3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]methyl]propan-1-amine is CCN(CCCN1CCN(c2ccc(C)cc2)CC1)Cc1cc(-c2ccc(OC(F)(F)F)cc2)no1.

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

The InChIKey is FFTAAJGHPCOGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N4O2/c1-3-32(13-4-14-33-15-17-34(18-16-33)23-9-5-21(2)6-10-23)20-25-19-26(31-36-25)22-7-11-24(12-8-22)35-27(28,29)30/h5-12,19H,3-4,13-18,20H2,1-2H3.

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

N-ethyl-3-[4-(4-methylphenyl)piperazin-1-yl]-N-[[3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]methyl]propan-1-amine has a molecular weight of 502.58 g/mol, XLogP of 5.58, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-3-[4-(4-methylphenyl)piperazin-1-yl]-N-[[3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 142679599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).