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

C27H35FN4O2 — CID 87441261

IUPAC4-[[1-(cyanoamino)-2-[4-(2-fluorophenyl)piperidin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxylic acid
SMILESCC(C)(/C(=N/C1C2CC3CC1CC(C(=O)O)(C3)C2)NC#N)N1CCC(c2ccccc2F)CC1
InChIInChI=1S/C27H35FN4O2/c1-26(2,32-9-7-18(8-10-32)21-5-3-4-6-22(21)28)24(30-16-29)31-23-19-11-17-12-20(23)15-27(13-17,14-19)25(33)34/h3-6,17-20,23H,7-15H2,1-2H3,(H,30,31)(H,33,34)
InChIKeyKZRUUTMGGQDDAU-UHFFFAOYSA-N
MW466.60 g/mol
LogP4.53
Rot. Bonds5

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

4-[[1-(cyanoamino)-2-[4-(2-fluorophenyl)piperidin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxylic acid (PubChem CID 87441261) has the molecular formula C27H35FN4O2 and a molecular weight of 466.60 g/mol. Its IUPAC name is 4-[[1-(cyanoamino)-2-[4-(2-fluorophenyl)piperidin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(cyanoamino)-2-[4-(2-fluorophenyl)piperidin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxylic acid
PubChem CID87441261
Molecular FormulaC27H35FN4O2
Molecular Weight466.60 g/mol
Exact Mass466.27
IUPAC Name4-[[1-(cyanoamino)-2-[4-(2-fluorophenyl)piperidin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxylic acid
SMILESCC(C)(/C(=N/C1C2CC3CC1CC(C(=O)O)(C3)C2)NC#N)N1CCC(c2ccccc2F)CC1
InChIInChI=1S/C27H35FN4O2/c1-26(2,32-9-7-18(8-10-32)21-5-3-4-6-22(21)28)24(30-16-29)31-23-19-11-17-12-20(23)15-27(13-17,14-19)25(33)34/h3-6,17-20,23H,7-15H2,1-2H3,(H,30,31)(H,33,34)
InChIKeyKZRUUTMGGQDDAU-UHFFFAOYSA-N
XLogP4.53
TPSA88.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.60
LogP ≤ 54.53
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-[4-(2-fluorophenyl)piperidin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxylic acid?
The IUPAC name of 4-[[1-(cyanoamino)-2-[4-(2-fluorophenyl)piperidin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxylic acid (CID 87441261) is 4-[[1-(cyanoamino)-2-[4-(2-fluorophenyl)piperidin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxylic acid.
What is the SMILES notation for 4-[[1-(cyanoamino)-2-[4-(2-fluorophenyl)piperidin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxylic acid?
The canonical SMILES for 4-[[1-(cyanoamino)-2-[4-(2-fluorophenyl)piperidin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxylic acid is CC(C)(/C(=N/C1C2CC3CC1CC(C(=O)O)(C3)C2)NC#N)N1CCC(c2ccccc2F)CC1.
What is the InChIKey of 4-[[1-(cyanoamino)-2-[4-(2-fluorophenyl)piperidin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxylic acid?
The InChIKey is KZRUUTMGGQDDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN4O2/c1-26(2,32-9-7-18(8-10-32)21-5-3-4-6-22(21)28)24(30-16-29)31-23-19-11-17-12-20(23)15-27(13-17,14-19)25(33)34/h3-6,17-20,23H,7-15H2,1-2H3,(H,30,31)(H,33,34).
What are the key properties of 4-[[1-(cyanoamino)-2-[4-(2-fluorophenyl)piperidin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxylic acid?
4-[[1-(cyanoamino)-2-[4-(2-fluorophenyl)piperidin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxylic acid has a molecular weight of 466.60 g/mol, XLogP of 4.53, 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-fluorophenyl)piperidin-1-yl]-2-methylpropylidene]amino]adamantane-1-carboxylic acid is sourced from PubChem (CID 87441261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).