4-[[2-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid

C25H33F2N3O3 — CID 11641196

IUPAC4-[[2-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid
SMILESCC(C)(C(=O)NC1C2CC3CC1CC(C(=O)O)(C3)C2)N1CCN(c2ccc(F)cc2F)CC1
InChIInChI=1S/C25H33F2N3O3/c1-24(2,30-7-5-29(6-8-30)20-4-3-18(26)11-19(20)27)22(31)28-21-16-9-15-10-17(21)14-25(12-15,13-16)23(32)33/h3-4,11,15-17,21H,5-10,12-14H2,1-2H3,(H,28,31)(H,32,33)
InChIKeyVHUAEXLHRAHREY-UHFFFAOYSA-N
MW461.55 g/mol
LogP3.26
Rot. Bonds5

About 4-[[2-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid

4-[[2-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid (PubChem CID 11641196) has the molecular formula C25H33F2N3O3 and a molecular weight of 461.55 g/mol. Its IUPAC name is 4-[[2-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid
PubChem CID11641196
Molecular FormulaC25H33F2N3O3
Molecular Weight461.55 g/mol
Exact Mass461.25
IUPAC Name4-[[2-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid
SMILESCC(C)(C(=O)NC1C2CC3CC1CC(C(=O)O)(C3)C2)N1CCN(c2ccc(F)cc2F)CC1
InChIInChI=1S/C25H33F2N3O3/c1-24(2,30-7-5-29(6-8-30)20-4-3-18(26)11-19(20)27)22(31)28-21-16-9-15-10-17(21)14-25(12-15,13-16)23(32)33/h3-4,11,15-17,21H,5-10,12-14H2,1-2H3,(H,28,31)(H,32,33)
InChIKeyVHUAEXLHRAHREY-UHFFFAOYSA-N
XLogP3.26
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[2-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid with MolForge

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Related Compounds

3-{[4-(2-tert-Butylphenyl)piperazin-1-yl]carbonyl}adamantane-1-carboxylic acid
CID 66792713
N-[1-(2,4-difluoroanilino)-3-methyl-1-oxobutan-2-yl]-3,5,7-trimethyladamantane-1-carboxamide
CID 2928783
N-[1-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 17474598
4-[[2-[4-(4-Fluorophenyl)piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxamide
CID 11510536
2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(5-hydroxy-2-adamantyl)propanamide
CID 11516921
4-[[2-Methyl-2-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxylic acid
CID 11562293
4-[[2-Methyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxylic acid
CID 11605630
4-[[2-Methyl-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxylic acid
CID 11627346
4-[[2-[4-(4-Fluorophenyl)piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid
CID 11697966
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-[[2-[4-[2-Chloro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid
CID 25210693

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid?
The IUPAC name of 4-[[2-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid (CID 11641196) is 4-[[2-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid?
The canonical SMILES for 4-[[2-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid is CC(C)(C(=O)NC1C2CC3CC1CC(C(=O)O)(C3)C2)N1CCN(c2ccc(F)cc2F)CC1.
What is the InChIKey of 4-[[2-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid?
The InChIKey is VHUAEXLHRAHREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F2N3O3/c1-24(2,30-7-5-29(6-8-30)20-4-3-18(26)11-19(20)27)22(31)28-21-16-9-15-10-17(21)14-25(12-15,13-16)23(32)33/h3-4,11,15-17,21H,5-10,12-14H2,1-2H3,(H,28,31)(H,32,33).
What are the key properties of 4-[[2-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid?
4-[[2-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid has a molecular weight of 461.55 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid is sourced from PubChem (CID 11641196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).