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

C24H27F4N3O3 — CID 87440623

IUPAC4-[[1-(cyanoamino)-2-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-2-methylpropylidene]amino]adamantane-1-carboxylic acid
SMILESCC(C)(OCc1ccc(C(F)(F)F)cc1F)/C(=N/C1C2CC3CC1CC(C(=O)O)(C3)C2)NC#N
InChIInChI=1S/C24H27F4N3O3/c1-22(2,34-11-14-3-4-17(7-18(14)25)24(26,27)28)20(30-12-29)31-19-15-5-13-6-16(19)10-23(8-13,9-15)21(32)33/h3-4,7,13,15-16,19H,5-6,8-11H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyKTTVYIGPSGFBAP-UHFFFAOYSA-N
MW481.49 g/mol
LogP4.89
Rot. Bonds6

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

4-[[1-(cyanoamino)-2-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-2-methylpropylidene]amino]adamantane-1-carboxylic acid (PubChem CID 87440623) has the molecular formula C24H27F4N3O3 and a molecular weight of 481.49 g/mol. Its IUPAC name is 4-[[1-(cyanoamino)-2-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-2-methylpropylidene]amino]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(cyanoamino)-2-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-2-methylpropylidene]amino]adamantane-1-carboxylic acid
PubChem CID87440623
Molecular FormulaC24H27F4N3O3
Molecular Weight481.49 g/mol
Exact Mass481.20
IUPAC Name4-[[1-(cyanoamino)-2-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-2-methylpropylidene]amino]adamantane-1-carboxylic acid
SMILESCC(C)(OCc1ccc(C(F)(F)F)cc1F)/C(=N/C1C2CC3CC1CC(C(=O)O)(C3)C2)NC#N
InChIInChI=1S/C24H27F4N3O3/c1-22(2,34-11-14-3-4-17(7-18(14)25)24(26,27)28)20(30-12-29)31-19-15-5-13-6-16(19)10-23(8-13,9-15)21(32)33/h3-4,7,13,15-16,19H,5-6,8-11H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyKTTVYIGPSGFBAP-UHFFFAOYSA-N
XLogP4.89
TPSA94.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.49
LogP ≤ 54.89
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-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-2-methylpropylidene]amino]adamantane-1-carboxylic acid?
The IUPAC name of 4-[[1-(cyanoamino)-2-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-2-methylpropylidene]amino]adamantane-1-carboxylic acid (CID 87440623) is 4-[[1-(cyanoamino)-2-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-2-methylpropylidene]amino]adamantane-1-carboxylic acid.
What is the SMILES notation for 4-[[1-(cyanoamino)-2-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-2-methylpropylidene]amino]adamantane-1-carboxylic acid?
The canonical SMILES for 4-[[1-(cyanoamino)-2-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-2-methylpropylidene]amino]adamantane-1-carboxylic acid is CC(C)(OCc1ccc(C(F)(F)F)cc1F)/C(=N/C1C2CC3CC1CC(C(=O)O)(C3)C2)NC#N.
What is the InChIKey of 4-[[1-(cyanoamino)-2-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-2-methylpropylidene]amino]adamantane-1-carboxylic acid?
The InChIKey is KTTVYIGPSGFBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F4N3O3/c1-22(2,34-11-14-3-4-17(7-18(14)25)24(26,27)28)20(30-12-29)31-19-15-5-13-6-16(19)10-23(8-13,9-15)21(32)33/h3-4,7,13,15-16,19H,5-6,8-11H2,1-2H3,(H,30,31)(H,32,33).
What are the key properties of 4-[[1-(cyanoamino)-2-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-2-methylpropylidene]amino]adamantane-1-carboxylic acid?
4-[[1-(cyanoamino)-2-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-2-methylpropylidene]amino]adamantane-1-carboxylic acid has a molecular weight of 481.49 g/mol, XLogP of 4.89, 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-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-2-methylpropylidene]amino]adamantane-1-carboxylic acid is sourced from PubChem (CID 87440623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).