2-cyclohepta-1,4,6-trien-1-yl-4-(4-prop-2-enylpiperazin-1-yl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazine

C27H31F3N8 — CID 142991076

About 2-cyclohepta-1,4,6-trien-1-yl-4-(4-prop-2-enylpiperazin-1-yl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazine

2-cyclohepta-1,4,6-trien-1-yl-4-(4-prop-2-enylpiperazin-1-yl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazine (PubChem CID 142991076) has the molecular formula C27H31F3N8 and a molecular weight of 524.60 g/mol. Its IUPAC name is 2-cyclohepta-1,4,6-trien-1-yl-4-(4-prop-2-enylpiperazin-1-yl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-cyclohepta-1,4,6-trien-1-yl-4-(4-prop-2-enylpiperazin-1-yl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazine
• PubChem CID: 142991076
• Molecular Formula: C27H31F3N8
• Molecular Weight: 524.60 g/mol
• Exact Mass: 524.26
• IUPAC Name: 2-cyclohepta-1,4,6-trien-1-yl-4-(4-prop-2-enylpiperazin-1-yl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazine
• SMILES: C=CCN1CCN(c2nc(C3=CCC=CC=C3)nc(N3CCN(c4ncccc4C(F)(F)F)CC3)n2)CC1
• InChI: InChI=1S/C27H31F3N8/c1-2-12-35-13-15-37(16-14-35)25-32-23(21-8-5-3-4-6-9-21)33-26(34-25)38-19-17-36(18-20-38)24-22(27(28,29)30)10-7-11-31-24/h2-5,7-11H,1,6,12-20H2
• InChIKey: LOYOVXYFXIFRON-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 64.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.60
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-cyclohepta-1,4,6-trien-1-yl-4-(4-prop-2-enylpiperazin-1-yl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazine?

The IUPAC name of 2-cyclohepta-1,4,6-trien-1-yl-4-(4-prop-2-enylpiperazin-1-yl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazine (CID 142991076) is 2-cyclohepta-1,4,6-trien-1-yl-4-(4-prop-2-enylpiperazin-1-yl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazine.

What is the SMILES notation for 2-cyclohepta-1,4,6-trien-1-yl-4-(4-prop-2-enylpiperazin-1-yl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazine?

The canonical SMILES for 2-cyclohepta-1,4,6-trien-1-yl-4-(4-prop-2-enylpiperazin-1-yl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazine is C=CCN1CCN(c2nc(C3=CCC=CC=C3)nc(N3CCN(c4ncccc4C(F)(F)F)CC3)n2)CC1.

What is the InChIKey of 2-cyclohepta-1,4,6-trien-1-yl-4-(4-prop-2-enylpiperazin-1-yl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazine?

The InChIKey is LOYOVXYFXIFRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N8/c1-2-12-35-13-15-37(16-14-35)25-32-23(21-8-5-3-4-6-9-21)33-26(34-25)38-19-17-36(18-20-38)24-22(27(28,29)30)10-7-11-31-24/h2-5,7-11H,1,6,12-20H2.

What are the key properties of 2-cyclohepta-1,4,6-trien-1-yl-4-(4-prop-2-enylpiperazin-1-yl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazine?

2-cyclohepta-1,4,6-trien-1-yl-4-(4-prop-2-enylpiperazin-1-yl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazine has a molecular weight of 524.60 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohepta-1,4,6-trien-1-yl-4-(4-prop-2-enylpiperazin-1-yl)-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazine is sourced from PubChem (CID 142991076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).