[4-[1-[4-(4-methylpiperazin-1-yl)phenyl]ethenyl]piperidin-1-yl]-[5-[C-methyl-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]carbonimidoyl]-2-pyridinyl]methanone

C39H47F3N6O2 — CID 123372631

About [4-[1-[4-(4-methylpiperazin-1-yl)phenyl]ethenyl]piperidin-1-yl]-[5-[C-methyl-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]carbonimidoyl]-2-pyridinyl]methanone

[4-[1-[4-(4-methylpiperazin-1-yl)phenyl]ethenyl]piperidin-1-yl]-[5-[C-methyl-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]carbonimidoyl]-2-pyridinyl]methanone (PubChem CID 123372631) has the molecular formula C39H47F3N6O2 and a molecular weight of 688.84 g/mol. Its IUPAC name is [4-[1-[4-(4-methylpiperazin-1-yl)phenyl]ethenyl]piperidin-1-yl]-[5-[C-methyl-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]carbonimidoyl]-2-pyridinyl]methanone.

Molecular Properties

• Compound Name: [4-[1-[4-(4-methylpiperazin-1-yl)phenyl]ethenyl]piperidin-1-yl]-[5-[C-methyl-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]carbonimidoyl]-2-pyridinyl]methanone
• PubChem CID: 123372631
• Molecular Formula: C39H47F3N6O2
• Molecular Weight: 688.84 g/mol
• Exact Mass: 688.37
• IUPAC Name: [4-[1-[4-(4-methylpiperazin-1-yl)phenyl]ethenyl]piperidin-1-yl]-[5-[C-methyl-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]carbonimidoyl]-2-pyridinyl]methanone
• SMILES: C=C(c1ccc(N2CCN(C)CC2)cc1)C1CCN(C(=O)c2ccc(/C(C)=N/C3CCN(Cc4ccc(OC(F)(F)F)cc4)CC3)cn2)CC1
• InChI: InChI=1S/C39H47F3N6O2/c1-28(31-6-9-35(10-7-31)47-24-22-45(3)23-25-47)32-14-20-48(21-15-32)38(49)37-13-8-33(26-43-37)29(2)44-34-16-18-46(19-17-34)27-30-4-11-36(12-5-30)50-39(40,41)42/h4-13,26,32,34H,1,14-25,27H2,2-3H3/b44-29+
• InChIKey: FOKHYECIDATYEX-MHIAAIFOSA-N
• XLogP: 6.77
• TPSA: 64.51 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.84
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[1-[4-(4-methylpiperazin-1-yl)phenyl]ethenyl]piperidin-1-yl]-[5-[C-methyl-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]carbonimidoyl]-2-pyridinyl]methanone?

The IUPAC name of [4-[1-[4-(4-methylpiperazin-1-yl)phenyl]ethenyl]piperidin-1-yl]-[5-[C-methyl-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]carbonimidoyl]-2-pyridinyl]methanone (CID 123372631) is [4-[1-[4-(4-methylpiperazin-1-yl)phenyl]ethenyl]piperidin-1-yl]-[5-[C-methyl-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]carbonimidoyl]-2-pyridinyl]methanone.

What is the SMILES notation for [4-[1-[4-(4-methylpiperazin-1-yl)phenyl]ethenyl]piperidin-1-yl]-[5-[C-methyl-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]carbonimidoyl]-2-pyridinyl]methanone?

The canonical SMILES for [4-[1-[4-(4-methylpiperazin-1-yl)phenyl]ethenyl]piperidin-1-yl]-[5-[C-methyl-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]carbonimidoyl]-2-pyridinyl]methanone is C=C(c1ccc(N2CCN(C)CC2)cc1)C1CCN(C(=O)c2ccc(/C(C)=N/C3CCN(Cc4ccc(OC(F)(F)F)cc4)CC3)cn2)CC1.

What is the InChIKey of [4-[1-[4-(4-methylpiperazin-1-yl)phenyl]ethenyl]piperidin-1-yl]-[5-[C-methyl-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]carbonimidoyl]-2-pyridinyl]methanone?

The InChIKey is FOKHYECIDATYEX-MHIAAIFOSA-N. The full InChI is InChI=1S/C39H47F3N6O2/c1-28(31-6-9-35(10-7-31)47-24-22-45(3)23-25-47)32-14-20-48(21-15-32)38(49)37-13-8-33(26-43-37)29(2)44-34-16-18-46(19-17-34)27-30-4-11-36(12-5-30)50-39(40,41)42/h4-13,26,32,34H,1,14-25,27H2,2-3H3/b44-29+.

What are the key properties of [4-[1-[4-(4-methylpiperazin-1-yl)phenyl]ethenyl]piperidin-1-yl]-[5-[C-methyl-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]carbonimidoyl]-2-pyridinyl]methanone?

[4-[1-[4-(4-methylpiperazin-1-yl)phenyl]ethenyl]piperidin-1-yl]-[5-[C-methyl-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]carbonimidoyl]-2-pyridinyl]methanone has a molecular weight of 688.84 g/mol, XLogP of 6.77, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-[4-(4-methylpiperazin-1-yl)phenyl]ethenyl]piperidin-1-yl]-[5-[C-methyl-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]carbonimidoyl]-2-pyridinyl]methanone is sourced from PubChem (CID 123372631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).