[4-[[1-(cyanoamino)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethylidene]amino]-1-adamantyl] acetate

C25H31F3N6O2 — CID 87440882

About [4-[[1-(cyanoamino)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethylidene]amino]-1-adamantyl] acetate

[4-[[1-(cyanoamino)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethylidene]amino]-1-adamantyl] acetate (PubChem CID 87440882) has the molecular formula C25H31F3N6O2 and a molecular weight of 504.56 g/mol. Its IUPAC name is [4-[[1-(cyanoamino)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethylidene]amino]-1-adamantyl] acetate.

Molecular Properties

• Compound Name: [4-[[1-(cyanoamino)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethylidene]amino]-1-adamantyl] acetate
• PubChem CID: 87440882
• Molecular Formula: C25H31F3N6O2
• Molecular Weight: 504.56 g/mol
• Exact Mass: 504.25
• IUPAC Name: [4-[[1-(cyanoamino)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethylidene]amino]-1-adamantyl] acetate
• SMILES: CC(=O)OC12CC3CC(C1)C(/N=C(/CN1CCN(c4ccc(C(F)(F)F)cn4)CC1)NC#N)C(C3)C2
• InChI: InChI=1S/C25H31F3N6O2/c1-16(35)36-24-10-17-8-18(11-24)23(19(9-17)12-24)32-21(31-15-29)14-33-4-6-34(7-5-33)22-3-2-20(13-30-22)25(26,27)28/h2-3,13,17-19,23H,4-12,14H2,1H3,(H,31,32)
• InChIKey: JVWGIIVETGUTHQ-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 93.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.56
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[1-(cyanoamino)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethylidene]amino]-1-adamantyl] acetate?

The IUPAC name of [4-[[1-(cyanoamino)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethylidene]amino]-1-adamantyl] acetate (CID 87440882) is [4-[[1-(cyanoamino)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethylidene]amino]-1-adamantyl] acetate.

What is the SMILES notation for [4-[[1-(cyanoamino)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethylidene]amino]-1-adamantyl] acetate?

The canonical SMILES for [4-[[1-(cyanoamino)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethylidene]amino]-1-adamantyl] acetate is CC(=O)OC12CC3CC(C1)C(/N=C(/CN1CCN(c4ccc(C(F)(F)F)cn4)CC1)NC#N)C(C3)C2.

What is the InChIKey of [4-[[1-(cyanoamino)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethylidene]amino]-1-adamantyl] acetate?

The InChIKey is JVWGIIVETGUTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N6O2/c1-16(35)36-24-10-17-8-18(11-24)23(19(9-17)12-24)32-21(31-15-29)14-33-4-6-34(7-5-33)22-3-2-20(13-30-22)25(26,27)28/h2-3,13,17-19,23H,4-12,14H2,1H3,(H,31,32).

What are the key properties of [4-[[1-(cyanoamino)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethylidene]amino]-1-adamantyl] acetate?

[4-[[1-(cyanoamino)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethylidene]amino]-1-adamantyl] acetate has a molecular weight of 504.56 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[1-(cyanoamino)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethylidene]amino]-1-adamantyl] acetate is sourced from PubChem (CID 87440882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).