4-[[1-(cyanoamino)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pentylidene]amino]adamantane-1-carboxamide

C27H36F3N7O — CID 87441145

About 4-[[1-(cyanoamino)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pentylidene]amino]adamantane-1-carboxamide

4-[[1-(cyanoamino)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pentylidene]amino]adamantane-1-carboxamide (PubChem CID 87441145) has the molecular formula C27H36F3N7O and a molecular weight of 531.63 g/mol. Its IUPAC name is 4-[[1-(cyanoamino)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pentylidene]amino]adamantane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[[1-(cyanoamino)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pentylidene]amino]adamantane-1-carboxamide
• PubChem CID: 87441145
• Molecular Formula: C27H36F3N7O
• Molecular Weight: 531.63 g/mol
• Exact Mass: 531.29
• IUPAC Name: 4-[[1-(cyanoamino)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pentylidene]amino]adamantane-1-carboxamide
• SMILES: CCCC(/C(=N/C1C2CC3CC1CC(C(N)=O)(C3)C2)NC#N)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
• InChI: InChI=1S/C27H36F3N7O/c1-2-3-21(36-6-8-37(9-7-36)22-5-4-20(15-33-22)27(28,29)30)24(34-16-31)35-23-18-10-17-11-19(23)14-26(12-17,13-18)25(32)38/h4-5,15,17-19,21,23H,2-3,6-14H2,1H3,(H2,32,38)(H,34,35)
• InChIKey: YPLWULXMBHHKLO-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 110.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.63
LogP ≤ 5	3.54
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 4-[[1-(cyanoamino)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pentylidene]amino]adamantane-1-carboxamide?

The IUPAC name of 4-[[1-(cyanoamino)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pentylidene]amino]adamantane-1-carboxamide (CID 87441145) is 4-[[1-(cyanoamino)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pentylidene]amino]adamantane-1-carboxamide.

What is the SMILES notation for 4-[[1-(cyanoamino)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pentylidene]amino]adamantane-1-carboxamide?

The canonical SMILES for 4-[[1-(cyanoamino)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pentylidene]amino]adamantane-1-carboxamide is CCCC(/C(=N/C1C2CC3CC1CC(C(N)=O)(C3)C2)NC#N)N1CCN(c2ccc(C(F)(F)F)cn2)CC1.

What is the InChIKey of 4-[[1-(cyanoamino)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pentylidene]amino]adamantane-1-carboxamide?

The InChIKey is YPLWULXMBHHKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F3N7O/c1-2-3-21(36-6-8-37(9-7-36)22-5-4-20(15-33-22)27(28,29)30)24(34-16-31)35-23-18-10-17-11-19(23)14-26(12-17,13-18)25(32)38/h4-5,15,17-19,21,23H,2-3,6-14H2,1H3,(H2,32,38)(H,34,35).

What are the key properties of 4-[[1-(cyanoamino)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pentylidene]amino]adamantane-1-carboxamide?

4-[[1-(cyanoamino)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pentylidene]amino]adamantane-1-carboxamide has a molecular weight of 531.63 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-(cyanoamino)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pentylidene]amino]adamantane-1-carboxamide is sourced from PubChem (CID 87441145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).