4-[[1-(cyanoamino)-2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylidene]amino]-N-methyladamantane-1-carboxamide

C27H36F3N7O — CID 87441353

About 4-[[1-(cyanoamino)-2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylidene]amino]-N-methyladamantane-1-carboxamide

4-[[1-(cyanoamino)-2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylidene]amino]-N-methyladamantane-1-carboxamide (PubChem CID 87441353) has the molecular formula C27H36F3N7O and a molecular weight of 531.63 g/mol. Its IUPAC name is 4-[[1-(cyanoamino)-2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylidene]amino]-N-methyladamantane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[[1-(cyanoamino)-2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylidene]amino]-N-methyladamantane-1-carboxamide
• PubChem CID: 87441353
• Molecular Formula: C27H36F3N7O
• Molecular Weight: 531.63 g/mol
• Exact Mass: 531.29
• IUPAC Name: 4-[[1-(cyanoamino)-2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylidene]amino]-N-methyladamantane-1-carboxamide
• SMILES: CNC(=O)C12CC3CC(C1)C(/N=C(\NC#N)C(C)(C)N1CCN(c4ccc(C(F)(F)F)cn4)CC1)C(C3)C2
• InChI: InChI=1S/C27H36F3N7O/c1-25(2,37-8-6-36(7-9-37)21-5-4-20(15-33-21)27(28,29)30)23(34-16-31)35-22-18-10-17-11-19(22)14-26(12-17,13-18)24(38)32-3/h4-5,15,17-19,22H,6-14H2,1-3H3,(H,32,38)(H,34,35)
• InChIKey: RDKQLWNDLOPYAT-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 96.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.63
LogP ≤ 5	3.41
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-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylidene]amino]-N-methyladamantane-1-carboxamide?

The IUPAC name of 4-[[1-(cyanoamino)-2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylidene]amino]-N-methyladamantane-1-carboxamide (CID 87441353) is 4-[[1-(cyanoamino)-2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylidene]amino]-N-methyladamantane-1-carboxamide.

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

The canonical SMILES for 4-[[1-(cyanoamino)-2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylidene]amino]-N-methyladamantane-1-carboxamide is CNC(=O)C12CC3CC(C1)C(/N=C(\NC#N)C(C)(C)N1CCN(c4ccc(C(F)(F)F)cn4)CC1)C(C3)C2.

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

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

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

4-[[1-(cyanoamino)-2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylidene]amino]-N-methyladamantane-1-carboxamide has a molecular weight of 531.63 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-(cyanoamino)-2-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propylidene]amino]-N-methyladamantane-1-carboxamide is sourced from PubChem (CID 87441353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).