4-[[1-(cyanoamino)-2-methyl-2-[5-[3-(trifluoromethyl)phenyl]-1,5-diazocan-1-yl]propylidene]amino]adamantane-1-carboxylic acid

C29H38F3N5O2 — CID 87441520

IUPAC4-[[1-(cyanoamino)-2-methyl-2-[5-[3-(trifluoromethyl)phenyl]-1,5-diazocan-1-yl]propylidene]amino]adamantane-1-carboxylic acid
SMILESCC(C)(/C(=N/C1C2CC3CC1CC(C(=O)O)(C3)C2)NC#N)N1CCCN(c2cccc(C(F)(F)F)c2)CCC1
InChIInChI=1S/C29H38F3N5O2/c1-27(2,37-10-4-8-36(9-5-11-37)23-7-3-6-22(14-23)29(30,31)32)25(34-18-33)35-24-20-12-19-13-21(24)17-28(15-19,16-20)26(38)39/h3,6-7,14,19-21,24H,4-5,8-13,15-17H2,1-2H3,(H,34,35)(H,38,39)
InChIKeyJRHNIPGXKLYCJF-UHFFFAOYSA-N
MW545.65 g/mol
LogP5.13
Rot. Bonds5

About 4-[[1-(cyanoamino)-2-methyl-2-[5-[3-(trifluoromethyl)phenyl]-1,5-diazocan-1-yl]propylidene]amino]adamantane-1-carboxylic acid

4-[[1-(cyanoamino)-2-methyl-2-[5-[3-(trifluoromethyl)phenyl]-1,5-diazocan-1-yl]propylidene]amino]adamantane-1-carboxylic acid (PubChem CID 87441520) has the molecular formula C29H38F3N5O2 and a molecular weight of 545.65 g/mol. Its IUPAC name is 4-[[1-(cyanoamino)-2-methyl-2-[5-[3-(trifluoromethyl)phenyl]-1,5-diazocan-1-yl]propylidene]amino]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(cyanoamino)-2-methyl-2-[5-[3-(trifluoromethyl)phenyl]-1,5-diazocan-1-yl]propylidene]amino]adamantane-1-carboxylic acid
PubChem CID87441520
Molecular FormulaC29H38F3N5O2
Molecular Weight545.65 g/mol
Exact Mass545.30
IUPAC Name4-[[1-(cyanoamino)-2-methyl-2-[5-[3-(trifluoromethyl)phenyl]-1,5-diazocan-1-yl]propylidene]amino]adamantane-1-carboxylic acid
SMILESCC(C)(/C(=N/C1C2CC3CC1CC(C(=O)O)(C3)C2)NC#N)N1CCCN(c2cccc(C(F)(F)F)c2)CCC1
InChIInChI=1S/C29H38F3N5O2/c1-27(2,37-10-4-8-36(9-5-11-37)23-7-3-6-22(14-23)29(30,31)32)25(34-18-33)35-24-20-12-19-13-21(24)17-28(15-19,16-20)26(38)39/h3,6-7,14,19-21,24H,4-5,8-13,15-17H2,1-2H3,(H,34,35)(H,38,39)
InChIKeyJRHNIPGXKLYCJF-UHFFFAOYSA-N
XLogP5.13
TPSA91.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.65
LogP ≤ 55.13
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-[5-[3-(trifluoromethyl)phenyl]-1,5-diazocan-1-yl]propylidene]amino]adamantane-1-carboxylic acid?
The IUPAC name of 4-[[1-(cyanoamino)-2-methyl-2-[5-[3-(trifluoromethyl)phenyl]-1,5-diazocan-1-yl]propylidene]amino]adamantane-1-carboxylic acid (CID 87441520) is 4-[[1-(cyanoamino)-2-methyl-2-[5-[3-(trifluoromethyl)phenyl]-1,5-diazocan-1-yl]propylidene]amino]adamantane-1-carboxylic acid.
What is the SMILES notation for 4-[[1-(cyanoamino)-2-methyl-2-[5-[3-(trifluoromethyl)phenyl]-1,5-diazocan-1-yl]propylidene]amino]adamantane-1-carboxylic acid?
The canonical SMILES for 4-[[1-(cyanoamino)-2-methyl-2-[5-[3-(trifluoromethyl)phenyl]-1,5-diazocan-1-yl]propylidene]amino]adamantane-1-carboxylic acid is CC(C)(/C(=N/C1C2CC3CC1CC(C(=O)O)(C3)C2)NC#N)N1CCCN(c2cccc(C(F)(F)F)c2)CCC1.
What is the InChIKey of 4-[[1-(cyanoamino)-2-methyl-2-[5-[3-(trifluoromethyl)phenyl]-1,5-diazocan-1-yl]propylidene]amino]adamantane-1-carboxylic acid?
The InChIKey is JRHNIPGXKLYCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F3N5O2/c1-27(2,37-10-4-8-36(9-5-11-37)23-7-3-6-22(14-23)29(30,31)32)25(34-18-33)35-24-20-12-19-13-21(24)17-28(15-19,16-20)26(38)39/h3,6-7,14,19-21,24H,4-5,8-13,15-17H2,1-2H3,(H,34,35)(H,38,39).
What are the key properties of 4-[[1-(cyanoamino)-2-methyl-2-[5-[3-(trifluoromethyl)phenyl]-1,5-diazocan-1-yl]propylidene]amino]adamantane-1-carboxylic acid?
4-[[1-(cyanoamino)-2-methyl-2-[5-[3-(trifluoromethyl)phenyl]-1,5-diazocan-1-yl]propylidene]amino]adamantane-1-carboxylic acid has a molecular weight of 545.65 g/mol, XLogP of 5.13, 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-[5-[3-(trifluoromethyl)phenyl]-1,5-diazocan-1-yl]propylidene]amino]adamantane-1-carboxylic acid is sourced from PubChem (CID 87441520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).