N-[4-[[1-(cyanoamino)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylidene]amino]-1-adamantyl]acetamide

C26H34F3N7O — CID 87441422

About N-[4-[[1-(cyanoamino)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylidene]amino]-1-adamantyl]acetamide

N-[4-[[1-(cyanoamino)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylidene]amino]-1-adamantyl]acetamide (PubChem CID 87441422) has the molecular formula C26H34F3N7O and a molecular weight of 517.60 g/mol. Its IUPAC name is N-[4-[[1-(cyanoamino)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylidene]amino]-1-adamantyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[1-(cyanoamino)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylidene]amino]-1-adamantyl]acetamide
• PubChem CID: 87441422
• Molecular Formula: C26H34F3N7O
• Molecular Weight: 517.60 g/mol
• Exact Mass: 517.28
• IUPAC Name: N-[4-[[1-(cyanoamino)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylidene]amino]-1-adamantyl]acetamide
• SMILES: CC(=O)NC12CC3CC(C1)C(/N=C(\NC#N)C(C)N1CCN(c4ccc(C(F)(F)F)cn4)CC1)C(C3)C2
• InChI: InChI=1S/C26H34F3N7O/c1-16(35-5-7-36(8-6-35)22-4-3-21(14-31-22)26(27,28)29)24(32-15-30)33-23-19-9-18-10-20(23)13-25(11-18,12-19)34-17(2)37/h3-4,14,16,18-20,23H,5-13H2,1-2H3,(H,32,33)(H,34,37)
• InChIKey: BQFNSKNOPVUUAH-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 96.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.60
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 N-[4-[[1-(cyanoamino)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylidene]amino]-1-adamantyl]acetamide?

The IUPAC name of N-[4-[[1-(cyanoamino)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylidene]amino]-1-adamantyl]acetamide (CID 87441422) is N-[4-[[1-(cyanoamino)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylidene]amino]-1-adamantyl]acetamide.

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

The canonical SMILES for N-[4-[[1-(cyanoamino)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylidene]amino]-1-adamantyl]acetamide is CC(=O)NC12CC3CC(C1)C(/N=C(\NC#N)C(C)N1CCN(c4ccc(C(F)(F)F)cn4)CC1)C(C3)C2.

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

The InChIKey is BQFNSKNOPVUUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3N7O/c1-16(35-5-7-36(8-6-35)22-4-3-21(14-31-22)26(27,28)29)24(32-15-30)33-23-19-9-18-10-20(23)13-25(11-18,12-19)34-17(2)37/h3-4,14,16,18-20,23H,5-13H2,1-2H3,(H,32,33)(H,34,37).

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

N-[4-[[1-(cyanoamino)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylidene]amino]-1-adamantyl]acetamide has a molecular weight of 517.60 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[1-(cyanoamino)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylidene]amino]-1-adamantyl]acetamide is sourced from PubChem (CID 87441422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).