4-[[1-(cyanoamino)-2-methyl-2-[[3-(trifluoromethoxy)phenyl]methoxy]propylidene]amino]adamantane-1-carboxylic acid

C24H28F3N3O4 — CID 87440710

IUPAC4-[[1-(cyanoamino)-2-methyl-2-[[3-(trifluoromethoxy)phenyl]methoxy]propylidene]amino]adamantane-1-carboxylic acid
SMILESCC(C)(OCc1cccc(OC(F)(F)F)c1)/C(=N/C1C2CC3CC1CC(C(=O)O)(C3)C2)NC#N
InChIInChI=1S/C24H28F3N3O4/c1-22(2,33-12-14-4-3-5-18(8-14)34-24(25,26)27)20(29-13-28)30-19-16-6-15-7-17(19)11-23(9-15,10-16)21(31)32/h3-5,8,15-17,19H,6-7,9-12H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyFWKMOOHYRBKDPW-UHFFFAOYSA-N
MW479.50 g/mol
LogP4.63
Rot. Bonds7

About 4-[[1-(cyanoamino)-2-methyl-2-[[3-(trifluoromethoxy)phenyl]methoxy]propylidene]amino]adamantane-1-carboxylic acid

4-[[1-(cyanoamino)-2-methyl-2-[[3-(trifluoromethoxy)phenyl]methoxy]propylidene]amino]adamantane-1-carboxylic acid (PubChem CID 87440710) has the molecular formula C24H28F3N3O4 and a molecular weight of 479.50 g/mol. Its IUPAC name is 4-[[1-(cyanoamino)-2-methyl-2-[[3-(trifluoromethoxy)phenyl]methoxy]propylidene]amino]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(cyanoamino)-2-methyl-2-[[3-(trifluoromethoxy)phenyl]methoxy]propylidene]amino]adamantane-1-carboxylic acid
PubChem CID87440710
Molecular FormulaC24H28F3N3O4
Molecular Weight479.50 g/mol
Exact Mass479.20
IUPAC Name4-[[1-(cyanoamino)-2-methyl-2-[[3-(trifluoromethoxy)phenyl]methoxy]propylidene]amino]adamantane-1-carboxylic acid
SMILESCC(C)(OCc1cccc(OC(F)(F)F)c1)/C(=N/C1C2CC3CC1CC(C(=O)O)(C3)C2)NC#N
InChIInChI=1S/C24H28F3N3O4/c1-22(2,33-12-14-4-3-5-18(8-14)34-24(25,26)27)20(29-13-28)30-19-16-6-15-7-17(19)11-23(9-15,10-16)21(31)32/h3-5,8,15-17,19H,6-7,9-12H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyFWKMOOHYRBKDPW-UHFFFAOYSA-N
XLogP4.63
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 54.63
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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Related Compounds

4-[[1-(cyanoamino)-2-methyl-2-[[4-(trifluoromethoxy)phenyl]methoxy]propylidene]amino]adamantane-1-carboxamide
CID 87440863
4-[[1-(cyanoamino)-2-[(3-fluorophenyl)methoxy]-2-methylpropylidene]amino]adamantane-1-carboxamide
CID 87440713
4-[[1-(cyanoamino)-2-methyl-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propylidene]amino]adamantane-1-carboxylic acid
CID 87440856
4-[[(cyanoamino)-[1-[[4-(trifluoromethyl)phenyl]methoxy]cyclobutyl]methylidene]amino]adamantane-1-carboxylic acid
CID 57467497
4-[[2-[4-(4-chlorophenyl)piperazin-1-yl]-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxylic acid
CID 87441241
4-[[2-[4-(2-chloro-4-cyanophenyl)piperazin-1-yl]-1-(cyanoamino)-2-methylpropylidene]amino]adamantane-1-carboxylic acid
CID 87441446
4-[[2-(3-methoxyphenoxy)-2-methylpropanoyl]amino]adamantane-1-carboxylic acid
CID 174792015
4-[[1-amino-3-cyano-2-[(2-fluorophenyl)methoxy]-2-methylpropylidene]amino]adamantane-1-carboxylic acid
CID 91362243
4-[[2-[(4-methoxyphenyl)methoxy]-2-methylpropanethioyl]amino]adamantane-1-carboxylic acid
CID 87440752
4-[(1-amino-3-cyano-2-methyl-2-phenylpropylidene)amino]adamantane-1-carboxylic acid
CID 91533312
4-[[1-(cyanoamino)-2-methyl-2-(4-pyrazin-2-ylpiperazin-1-yl)propylidene]amino]adamantane-1-carboxamide
CID 87441345
1-ethyl-3-[[3-(trifluoromethoxy)phenyl]methyl]urea
CID 71250825

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(cyanoamino)-2-methyl-2-[[3-(trifluoromethoxy)phenyl]methoxy]propylidene]amino]adamantane-1-carboxylic acid?
The IUPAC name of 4-[[1-(cyanoamino)-2-methyl-2-[[3-(trifluoromethoxy)phenyl]methoxy]propylidene]amino]adamantane-1-carboxylic acid (CID 87440710) is 4-[[1-(cyanoamino)-2-methyl-2-[[3-(trifluoromethoxy)phenyl]methoxy]propylidene]amino]adamantane-1-carboxylic acid.
What is the SMILES notation for 4-[[1-(cyanoamino)-2-methyl-2-[[3-(trifluoromethoxy)phenyl]methoxy]propylidene]amino]adamantane-1-carboxylic acid?
The canonical SMILES for 4-[[1-(cyanoamino)-2-methyl-2-[[3-(trifluoromethoxy)phenyl]methoxy]propylidene]amino]adamantane-1-carboxylic acid is CC(C)(OCc1cccc(OC(F)(F)F)c1)/C(=N/C1C2CC3CC1CC(C(=O)O)(C3)C2)NC#N.
What is the InChIKey of 4-[[1-(cyanoamino)-2-methyl-2-[[3-(trifluoromethoxy)phenyl]methoxy]propylidene]amino]adamantane-1-carboxylic acid?
The InChIKey is FWKMOOHYRBKDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N3O4/c1-22(2,33-12-14-4-3-5-18(8-14)34-24(25,26)27)20(29-13-28)30-19-16-6-15-7-17(19)11-23(9-15,10-16)21(31)32/h3-5,8,15-17,19H,6-7,9-12H2,1-2H3,(H,29,30)(H,31,32).
What are the key properties of 4-[[1-(cyanoamino)-2-methyl-2-[[3-(trifluoromethoxy)phenyl]methoxy]propylidene]amino]adamantane-1-carboxylic acid?
4-[[1-(cyanoamino)-2-methyl-2-[[3-(trifluoromethoxy)phenyl]methoxy]propylidene]amino]adamantane-1-carboxylic acid has a molecular weight of 479.50 g/mol, XLogP of 4.63, 7 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-[[3-(trifluoromethoxy)phenyl]methoxy]propylidene]amino]adamantane-1-carboxylic acid is sourced from PubChem (CID 87440710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).