4-[[1-(cyanoamino)-2-[4-(2,4-difluorophenyl)piperidin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxylic acid

C27H34F2N4O2 — CID 87441133

IUPAC4-[[1-(cyanoamino)-2-[4-(2,4-difluorophenyl)piperidin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxylic acid
SMILESCC(C)(/C(=N/C1C2CC3CC1CC(C(=O)O)(C3)C2)NC#N)N1CCC(c2ccc(F)cc2F)CC1
InChIInChI=1S/C27H34F2N4O2/c1-26(2,33-7-5-17(6-8-33)21-4-3-20(28)11-22(21)29)24(31-15-30)32-23-18-9-16-10-19(23)14-27(12-16,13-18)25(34)35/h3-4,11,16-19,23H,5-10,12-14H2,1-2H3,(H,31,32)(H,34,35)
InChIKeyMOAZTSAFKJJFFZ-UHFFFAOYSA-N
MW484.59 g/mol
LogP4.67
Rot. Bonds5

About 4-[[1-(cyanoamino)-2-[4-(2,4-difluorophenyl)piperidin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxylic acid

4-[[1-(cyanoamino)-2-[4-(2,4-difluorophenyl)piperidin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxylic acid (PubChem CID 87441133) has the molecular formula C27H34F2N4O2 and a molecular weight of 484.59 g/mol. Its IUPAC name is 4-[[1-(cyanoamino)-2-[4-(2,4-difluorophenyl)piperidin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(cyanoamino)-2-[4-(2,4-difluorophenyl)piperidin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxylic acid
PubChem CID87441133
Molecular FormulaC27H34F2N4O2
Molecular Weight484.59 g/mol
Exact Mass484.26
IUPAC Name4-[[1-(cyanoamino)-2-[4-(2,4-difluorophenyl)piperidin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxylic acid
SMILESCC(C)(/C(=N/C1C2CC3CC1CC(C(=O)O)(C3)C2)NC#N)N1CCC(c2ccc(F)cc2F)CC1
InChIInChI=1S/C27H34F2N4O2/c1-26(2,33-7-5-17(6-8-33)21-4-3-20(28)11-22(21)29)24(31-15-30)32-23-18-9-16-10-19(23)14-27(12-16,13-18)25(34)35/h3-4,11,16-19,23H,5-10,12-14H2,1-2H3,(H,31,32)(H,34,35)
InChIKeyMOAZTSAFKJJFFZ-UHFFFAOYSA-N
XLogP4.67
TPSA88.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.59
LogP ≤ 54.67
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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Related Compounds

4-[[2-[4-(2,4-Difluorophenyl)piperidin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid
CID 25210664
4-[[2-[4-(2-Fluorophenyl)piperidin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid
CID 25210689
4-[[1-(Cyanoamino)-2-methyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylidene]amino]adamantane-1-carboxylic acid
CID 87440542
4-[[1-(Cyanoamino)-2-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxylic acid
CID 87440682
4-[[1-(Cyanoamino)-2-methyl-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propylidene]amino]adamantane-1-carboxylic acid
CID 87440856
4-[[1-(Cyanoamino)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxylic acid
CID 87441097
4-[[1-(Cyanoamino)-2-[4-(2-fluorophenyl)piperidin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxylic acid
CID 87441261
4-[[1-(Cyanoamino)-2-[4-(2-fluorophenyl)piperazin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxylic acid
CID 87441435
4-[[1-(Cyanoamino)-2-methyl-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]propylidene]amino]adamantane-1-carboxylic acid
CID 87442019
4-[[1-Amino-3-cyano-2-[4-(2-fluorophenyl)piperidin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxylic acid
CID 90688822
4-[[1-(Cyanoamino)-2-methyl-2-(3-phenylpiperidin-1-yl)propylidene]amino]adamantane-1-carboxamide
CID 87440702
4-[[1-(Cyanoamino)-2-methyl-2-[4-(4-methylphenyl)piperazin-1-yl]propylidene]amino]adamantane-1-carboxylic acid
CID 87440703

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(cyanoamino)-2-[4-(2,4-difluorophenyl)piperidin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxylic acid?
The IUPAC name of 4-[[1-(cyanoamino)-2-[4-(2,4-difluorophenyl)piperidin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxylic acid (CID 87441133) is 4-[[1-(cyanoamino)-2-[4-(2,4-difluorophenyl)piperidin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxylic acid.
What is the SMILES notation for 4-[[1-(cyanoamino)-2-[4-(2,4-difluorophenyl)piperidin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxylic acid?
The canonical SMILES for 4-[[1-(cyanoamino)-2-[4-(2,4-difluorophenyl)piperidin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxylic acid is CC(C)(/C(=N/C1C2CC3CC1CC(C(=O)O)(C3)C2)NC#N)N1CCC(c2ccc(F)cc2F)CC1.
What is the InChIKey of 4-[[1-(cyanoamino)-2-[4-(2,4-difluorophenyl)piperidin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxylic acid?
The InChIKey is MOAZTSAFKJJFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F2N4O2/c1-26(2,33-7-5-17(6-8-33)21-4-3-20(28)11-22(21)29)24(31-15-30)32-23-18-9-16-10-19(23)14-27(12-16,13-18)25(34)35/h3-4,11,16-19,23H,5-10,12-14H2,1-2H3,(H,31,32)(H,34,35).
What are the key properties of 4-[[1-(cyanoamino)-2-[4-(2,4-difluorophenyl)piperidin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxylic acid?
4-[[1-(cyanoamino)-2-[4-(2,4-difluorophenyl)piperidin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxylic acid has a molecular weight of 484.59 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(cyanoamino)-2-[4-(2,4-difluorophenyl)piperidin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxylic acid is sourced from PubChem (CID 87441133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).