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

C26H34F2N2O3 — CID 25210664

IUPAC4-[[2-[4-(2,4-difluorophenyl)piperidin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid
SMILESCC(C)(C(=O)NC1C2CC3CC1CC(C(=O)O)(C3)C2)N1CCC(c2ccc(F)cc2F)CC1
InChIInChI=1S/C26H34F2N2O3/c1-25(2,30-7-5-16(6-8-30)20-4-3-19(27)11-21(20)28)23(31)29-22-17-9-15-10-18(22)14-26(12-15,13-17)24(32)33/h3-4,11,15-18,22H,5-10,12-14H2,1-2H3,(H,29,31)(H,32,33)
InChIKeyPKNLSFONJBVFOI-UHFFFAOYSA-N
MW460.57 g/mol
LogP4.32
Rot. Bonds5

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

4-[[2-[4-(2,4-difluorophenyl)piperidin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid (PubChem CID 25210664) has the molecular formula C26H34F2N2O3 and a molecular weight of 460.57 g/mol. Its IUPAC name is 4-[[2-[4-(2,4-difluorophenyl)piperidin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-[4-(2,4-difluorophenyl)piperidin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid
PubChem CID25210664
Molecular FormulaC26H34F2N2O3
Molecular Weight460.57 g/mol
Exact Mass460.25
IUPAC Name4-[[2-[4-(2,4-difluorophenyl)piperidin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid
SMILESCC(C)(C(=O)NC1C2CC3CC1CC(C(=O)O)(C3)C2)N1CCC(c2ccc(F)cc2F)CC1
InChIInChI=1S/C26H34F2N2O3/c1-25(2,30-7-5-16(6-8-30)20-4-3-19(27)11-21(20)28)23(31)29-22-17-9-15-10-18(22)14-26(12-15,13-17)24(32)33/h3-4,11,15-18,22H,5-10,12-14H2,1-2H3,(H,29,31)(H,32,33)
InChIKeyPKNLSFONJBVFOI-UHFFFAOYSA-N
XLogP4.32
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-(2,4-difluorophenyl)piperidin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid?
The IUPAC name of 4-[[2-[4-(2,4-difluorophenyl)piperidin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid (CID 25210664) is 4-[[2-[4-(2,4-difluorophenyl)piperidin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-[4-(2,4-difluorophenyl)piperidin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid?
The canonical SMILES for 4-[[2-[4-(2,4-difluorophenyl)piperidin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid is CC(C)(C(=O)NC1C2CC3CC1CC(C(=O)O)(C3)C2)N1CCC(c2ccc(F)cc2F)CC1.
What is the InChIKey of 4-[[2-[4-(2,4-difluorophenyl)piperidin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid?
The InChIKey is PKNLSFONJBVFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F2N2O3/c1-25(2,30-7-5-16(6-8-30)20-4-3-19(27)11-21(20)28)23(31)29-22-17-9-15-10-18(22)14-26(12-15,13-17)24(32)33/h3-4,11,15-18,22H,5-10,12-14H2,1-2H3,(H,29,31)(H,32,33).
What are the key properties of 4-[[2-[4-(2,4-difluorophenyl)piperidin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid?
4-[[2-[4-(2,4-difluorophenyl)piperidin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid has a molecular weight of 460.57 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-(2,4-difluorophenyl)piperidin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid is sourced from PubChem (CID 25210664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).