4-[[1-(cyanoamino)-2-methyl-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propylidene]amino]adamantane-1-carboxylic acid

C27H34F3N5O2 — CID 87440856

IUPAC4-[[1-(cyanoamino)-2-methyl-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propylidene]amino]adamantane-1-carboxylic acid
SMILESCC(C)(/C(=N/C1C2CC3CC1CC(C(=O)O)(C3)C2)NC#N)N1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C27H34F3N5O2/c1-25(2,35-9-7-34(8-10-35)21-5-3-20(4-6-21)27(28,29)30)23(32-16-31)33-22-18-11-17-12-19(22)15-26(13-17,14-18)24(36)37/h3-6,17-19,22H,7-15H2,1-2H3,(H,32,33)(H,36,37)
InChIKeyXTBOVKHPDVBEHD-UHFFFAOYSA-N
MW517.60 g/mol
LogP4.35
Rot. Bonds5

About 4-[[1-(cyanoamino)-2-methyl-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propylidene]amino]adamantane-1-carboxylic acid

4-[[1-(cyanoamino)-2-methyl-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propylidene]amino]adamantane-1-carboxylic acid (PubChem CID 87440856) has the molecular formula C27H34F3N5O2 and a molecular weight of 517.60 g/mol. Its IUPAC name is 4-[[1-(cyanoamino)-2-methyl-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propylidene]amino]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(cyanoamino)-2-methyl-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propylidene]amino]adamantane-1-carboxylic acid
PubChem CID87440856
Molecular FormulaC27H34F3N5O2
Molecular Weight517.60 g/mol
Exact Mass517.27
IUPAC Name4-[[1-(cyanoamino)-2-methyl-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propylidene]amino]adamantane-1-carboxylic acid
SMILESCC(C)(/C(=N/C1C2CC3CC1CC(C(=O)O)(C3)C2)NC#N)N1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C27H34F3N5O2/c1-25(2,35-9-7-34(8-10-35)21-5-3-20(4-6-21)27(28,29)30)23(32-16-31)33-22-18-11-17-12-19(22)15-26(13-17,14-18)24(36)37/h3-6,17-19,22H,7-15H2,1-2H3,(H,32,33)(H,36,37)
InChIKeyXTBOVKHPDVBEHD-UHFFFAOYSA-N
XLogP4.35
TPSA91.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.60
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(cyanoamino)-2-methyl-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propylidene]amino]adamantane-1-carboxylic acid?
The IUPAC name of 4-[[1-(cyanoamino)-2-methyl-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propylidene]amino]adamantane-1-carboxylic acid (CID 87440856) is 4-[[1-(cyanoamino)-2-methyl-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propylidene]amino]adamantane-1-carboxylic acid.
What is the SMILES notation for 4-[[1-(cyanoamino)-2-methyl-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propylidene]amino]adamantane-1-carboxylic acid?
The canonical SMILES for 4-[[1-(cyanoamino)-2-methyl-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propylidene]amino]adamantane-1-carboxylic acid is CC(C)(/C(=N/C1C2CC3CC1CC(C(=O)O)(C3)C2)NC#N)N1CCN(c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 4-[[1-(cyanoamino)-2-methyl-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propylidene]amino]adamantane-1-carboxylic acid?
The InChIKey is XTBOVKHPDVBEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N5O2/c1-25(2,35-9-7-34(8-10-35)21-5-3-20(4-6-21)27(28,29)30)23(32-16-31)33-22-18-11-17-12-19(22)15-26(13-17,14-18)24(36)37/h3-6,17-19,22H,7-15H2,1-2H3,(H,32,33)(H,36,37).
What are the key properties of 4-[[1-(cyanoamino)-2-methyl-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propylidene]amino]adamantane-1-carboxylic acid?
4-[[1-(cyanoamino)-2-methyl-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propylidene]amino]adamantane-1-carboxylic acid has a molecular weight of 517.60 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(cyanoamino)-2-methyl-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propylidene]amino]adamantane-1-carboxylic acid is sourced from PubChem (CID 87440856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).