N-[[3-[1-(4-methylphenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanamine

C25H29F3N6O — CID 25071255

About N-[[3-[1-(4-methylphenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanamine

N-[[3-[1-(4-methylphenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanamine (PubChem CID 25071255) has the molecular formula C25H29F3N6O and a molecular weight of 486.54 g/mol. Its IUPAC name is N-[[3-[1-(4-methylphenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanamine.

Molecular Properties

• Compound Name: N-[[3-[1-(4-methylphenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanamine
• PubChem CID: 25071255
• Molecular Formula: C25H29F3N6O
• Molecular Weight: 486.54 g/mol
• Exact Mass: 486.24
• IUPAC Name: N-[[3-[1-(4-methylphenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanamine
• SMILES: Cc1ccc(C2(c3noc(CNCCN4CCN(c5ccc(C(F)(F)F)cn5)CC4)n3)CC2)cc1
• InChI: InChI=1S/C25H29F3N6O/c1-18-2-4-19(5-3-18)24(8-9-24)23-31-22(35-32-23)17-29-10-11-33-12-14-34(15-13-33)21-7-6-20(16-30-21)25(26,27)28/h2-7,16,29H,8-15,17H2,1H3
• InChIKey: XVPGYMBPNFTSEA-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 70.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.54
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[3-[1-(4-methylphenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanamine?

The IUPAC name of N-[[3-[1-(4-methylphenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanamine (CID 25071255) is N-[[3-[1-(4-methylphenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanamine.

What is the SMILES notation for N-[[3-[1-(4-methylphenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanamine?

The canonical SMILES for N-[[3-[1-(4-methylphenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanamine is Cc1ccc(C2(c3noc(CNCCN4CCN(c5ccc(C(F)(F)F)cn5)CC4)n3)CC2)cc1.

What is the InChIKey of N-[[3-[1-(4-methylphenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanamine?

The InChIKey is XVPGYMBPNFTSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N6O/c1-18-2-4-19(5-3-18)24(8-9-24)23-31-22(35-32-23)17-29-10-11-33-12-14-34(15-13-33)21-7-6-20(16-30-21)25(26,27)28/h2-7,16,29H,8-15,17H2,1H3.

What are the key properties of N-[[3-[1-(4-methylphenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanamine?

N-[[3-[1-(4-methylphenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanamine has a molecular weight of 486.54 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[1-(4-methylphenyl)cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanamine is sourced from PubChem (CID 25071255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).