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

C24H28F3N3O3 — CID 87440691

IUPAC4-[[1-(cyanoamino)-2-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]propylidene]amino]adamantane-1-carboxylic acid
SMILESCC(C)(OCc1ccc(C(F)(F)F)cc1)/C(=N/C1C2CC3CC1CC(C(=O)O)(C3)C2)NC#N
InChIInChI=1S/C24H28F3N3O3/c1-22(2,33-12-14-3-5-18(6-4-14)24(25,26)27)20(29-13-28)30-19-16-7-15-8-17(19)11-23(9-15,10-16)21(31)32/h3-6,15-17,19H,7-12H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyOHUSXMPQPQPBCJ-UHFFFAOYSA-N
MW463.50 g/mol
LogP4.75
Rot. Bonds6

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

4-[[1-(cyanoamino)-2-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]propylidene]amino]adamantane-1-carboxylic acid (PubChem CID 87440691) has the molecular formula C24H28F3N3O3 and a molecular weight of 463.50 g/mol. Its IUPAC name is 4-[[1-(cyanoamino)-2-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]propylidene]amino]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(cyanoamino)-2-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]propylidene]amino]adamantane-1-carboxylic acid
PubChem CID87440691
Molecular FormulaC24H28F3N3O3
Molecular Weight463.50 g/mol
Exact Mass463.21
IUPAC Name4-[[1-(cyanoamino)-2-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]propylidene]amino]adamantane-1-carboxylic acid
SMILESCC(C)(OCc1ccc(C(F)(F)F)cc1)/C(=N/C1C2CC3CC1CC(C(=O)O)(C3)C2)NC#N
InChIInChI=1S/C24H28F3N3O3/c1-22(2,33-12-14-3-5-18(6-4-14)24(25,26)27)20(29-13-28)30-19-16-7-15-8-17(19)11-23(9-15,10-16)21(31)32/h3-6,15-17,19H,7-12H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyOHUSXMPQPQPBCJ-UHFFFAOYSA-N
XLogP4.75
TPSA94.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.50
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(trifluoromethyl)phenyl]methoxy]propylidene]amino]adamantane-1-carboxylic acid?
The IUPAC name of 4-[[1-(cyanoamino)-2-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]propylidene]amino]adamantane-1-carboxylic acid (CID 87440691) is 4-[[1-(cyanoamino)-2-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]propylidene]amino]adamantane-1-carboxylic acid.
What is the SMILES notation for 4-[[1-(cyanoamino)-2-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]propylidene]amino]adamantane-1-carboxylic acid?
The canonical SMILES for 4-[[1-(cyanoamino)-2-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]propylidene]amino]adamantane-1-carboxylic acid is CC(C)(OCc1ccc(C(F)(F)F)cc1)/C(=N/C1C2CC3CC1CC(C(=O)O)(C3)C2)NC#N.
What is the InChIKey of 4-[[1-(cyanoamino)-2-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]propylidene]amino]adamantane-1-carboxylic acid?
The InChIKey is OHUSXMPQPQPBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N3O3/c1-22(2,33-12-14-3-5-18(6-4-14)24(25,26)27)20(29-13-28)30-19-16-7-15-8-17(19)11-23(9-15,10-16)21(31)32/h3-6,15-17,19H,7-12H2,1-2H3,(H,29,30)(H,31,32).
What are the key properties of 4-[[1-(cyanoamino)-2-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]propylidene]amino]adamantane-1-carboxylic acid?
4-[[1-(cyanoamino)-2-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]propylidene]amino]adamantane-1-carboxylic acid has a molecular weight of 463.50 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(cyanoamino)-2-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]propylidene]amino]adamantane-1-carboxylic acid is sourced from PubChem (CID 87440691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).