4-[[2-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxylic acid

C26H33ClFN5O2 — CID 87441126

About 4-[[2-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxylic acid

4-[[2-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxylic acid (PubChem CID 87441126) has the molecular formula C26H33ClFN5O2 and a molecular weight of 502.03 g/mol. Its IUPAC name is 4-[[2-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[2-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxylic acid
• PubChem CID: 87441126
• Molecular Formula: C26H33ClFN5O2
• Molecular Weight: 502.03 g/mol
• Exact Mass: 501.23
• IUPAC Name: 4-[[2-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxylic acid
• SMILES: CC(C)(/C(=N/C1C2CC3CC1CC(C(=O)O)(C3)C2)NC#N)N1CCN(c2ccc(F)c(Cl)c2)CC1
• InChI: InChI=1S/C26H33ClFN5O2/c1-25(2,33-7-5-32(6-8-33)19-3-4-21(28)20(27)11-19)23(30-15-29)31-22-17-9-16-10-18(22)14-26(12-16,13-17)24(34)35/h3-4,11,16-18,22H,5-10,12-14H2,1-2H3,(H,30,31)(H,34,35)
• InChIKey: SZSSIEYMCSQMQD-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 91.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.03
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[[2-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxylic acid?

The IUPAC name of 4-[[2-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxylic acid (CID 87441126) is 4-[[2-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxylic acid.

What is the SMILES notation for 4-[[2-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxylic acid?

The canonical SMILES for 4-[[2-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxylic acid is CC(C)(/C(=N/C1C2CC3CC1CC(C(=O)O)(C3)C2)NC#N)N1CCN(c2ccc(F)c(Cl)c2)CC1.

What is the InChIKey of 4-[[2-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxylic acid?

The InChIKey is SZSSIEYMCSQMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClFN5O2/c1-25(2,33-7-5-32(6-8-33)19-3-4-21(28)20(27)11-19)23(30-15-29)31-22-17-9-16-10-18(22)14-26(12-16,13-17)24(34)35/h3-4,11,16-18,22H,5-10,12-14H2,1-2H3,(H,30,31)(H,34,35).

What are the key properties of 4-[[2-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxylic acid?

4-[[2-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxylic acid has a molecular weight of 502.03 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxylic acid is sourced from PubChem (CID 87441126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).