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

C24H30F3N7O2 — CID 87441410

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

[4-[[1-(cyanoamino)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethylidene]amino]-1-adamantyl] carbamate (PubChem CID 87441410) has the molecular formula C24H30F3N7O2 and a molecular weight of 505.55 g/mol. Its IUPAC name is [4-[[1-(cyanoamino)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethylidene]amino]-1-adamantyl] carbamate.

Molecular Properties

• Compound Name: [4-[[1-(cyanoamino)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethylidene]amino]-1-adamantyl] carbamate
• PubChem CID: 87441410
• Molecular Formula: C24H30F3N7O2
• Molecular Weight: 505.55 g/mol
• Exact Mass: 505.24
• IUPAC Name: [4-[[1-(cyanoamino)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethylidene]amino]-1-adamantyl] carbamate
• SMILES: N#CN/C(CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)=N\C1C2CC3CC1CC(OC(N)=O)(C3)C2
• InChI: InChI=1S/C24H30F3N7O2/c25-24(26,27)18-1-2-20(30-12-18)34-5-3-33(4-6-34)13-19(31-14-28)32-21-16-7-15-8-17(21)11-23(9-15,10-16)36-22(29)35/h1-2,12,15-17,21H,3-11,13H2,(H2,29,35)(H,31,32)
• InChIKey: SGAPQSGMRGJDJG-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 119.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.55
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	2
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] carbamate?

The IUPAC name of [4-[[1-(cyanoamino)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethylidene]amino]-1-adamantyl] carbamate (CID 87441410) is [4-[[1-(cyanoamino)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethylidene]amino]-1-adamantyl] carbamate.

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

The canonical SMILES for [4-[[1-(cyanoamino)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethylidene]amino]-1-adamantyl] carbamate is N#CN/C(CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)=N\C1C2CC3CC1CC(OC(N)=O)(C3)C2.

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

The InChIKey is SGAPQSGMRGJDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N7O2/c25-24(26,27)18-1-2-20(30-12-18)34-5-3-33(4-6-34)13-19(31-14-28)32-21-16-7-15-8-17(21)11-23(9-15,10-16)36-22(29)35/h1-2,12,15-17,21H,3-11,13H2,(H2,29,35)(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] carbamate?

[4-[[1-(cyanoamino)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethylidene]amino]-1-adamantyl] carbamate has a molecular weight of 505.55 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 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] carbamate is sourced from PubChem (CID 87441410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).