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

C26H35ClN2O3 — CID 11576198

IUPAC4-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid
SMILESCC(C)(C(=O)NC1C2CC3CC1CC(C(=O)O)(C3)C2)N1CCC(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H35ClN2O3/c1-25(2,29-9-7-18(8-10-29)17-3-5-21(27)6-4-17)23(30)28-22-19-11-16-12-20(22)15-26(13-16,14-19)24(31)32/h3-6,16,18-20,22H,7-15H2,1-2H3,(H,28,30)(H,31,32)
InChIKeyGWMJCZUASAIIIW-UHFFFAOYSA-N
MW459.03 g/mol
LogP4.69
Rot. Bonds5

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

4-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid (PubChem CID 11576198) has the molecular formula C26H35ClN2O3 and a molecular weight of 459.03 g/mol. Its IUPAC name is 4-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid
PubChem CID11576198
Molecular FormulaC26H35ClN2O3
Molecular Weight459.03 g/mol
Exact Mass458.23
IUPAC Name4-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid
SMILESCC(C)(C(=O)NC1C2CC3CC1CC(C(=O)O)(C3)C2)N1CCC(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H35ClN2O3/c1-25(2,29-9-7-18(8-10-29)17-3-5-21(27)6-4-17)23(30)28-22-19-11-16-12-20(22)15-26(13-16,14-19)24(31)32/h3-6,16,18-20,22H,7-15H2,1-2H3,(H,28,30)(H,31,32)
InChIKeyGWMJCZUASAIIIW-UHFFFAOYSA-N
XLogP4.69
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.03
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid?
The IUPAC name of 4-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid (CID 11576198) is 4-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid?
The canonical SMILES for 4-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid is CC(C)(C(=O)NC1C2CC3CC1CC(C(=O)O)(C3)C2)N1CCC(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid?
The InChIKey is GWMJCZUASAIIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN2O3/c1-25(2,29-9-7-18(8-10-29)17-3-5-21(27)6-4-17)23(30)28-22-19-11-16-12-20(22)15-26(13-16,14-19)24(31)32/h3-6,16,18-20,22H,7-15H2,1-2H3,(H,28,30)(H,31,32).
What are the key properties of 4-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid?
4-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid has a molecular weight of 459.03 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-(4-chlorophenyl)piperidin-1-yl]-2-methylpropanoyl]amino]adamantane-1-carboxylic acid is sourced from PubChem (CID 11576198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).