1-(3,5-dimethyladamantane-1-carbonyl)-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide

C27H37FN2O2 — CID 112827598

IUPAC1-(3,5-dimethyladamantane-1-carbonyl)-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide
SMILESCc1ccc(CNC(=O)C2CCN(C(=O)C34CC5CC(C)(CC(C)(C5)C3)C4)CC2)cc1F
InChIInChI=1S/C27H37FN2O2/c1-18-4-5-19(10-22(18)28)14-29-23(31)21-6-8-30(9-7-21)24(32)27-13-20-11-25(2,16-27)15-26(3,12-20)17-27/h4-5,10,20-21H,6-9,11-17H2,1-3H3,(H,29,31)
InChIKeyIZKPJVULUQSUBT-UHFFFAOYSA-N
MW440.60 g/mol
LogP4.99
Rot. Bonds4

About 1-(3,5-dimethyladamantane-1-carbonyl)-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide

1-(3,5-dimethyladamantane-1-carbonyl)-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide (PubChem CID 112827598) has the molecular formula C27H37FN2O2 and a molecular weight of 440.60 g/mol. Its IUPAC name is 1-(3,5-dimethyladamantane-1-carbonyl)-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(3,5-dimethyladamantane-1-carbonyl)-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide
PubChem CID112827598
Molecular FormulaC27H37FN2O2
Molecular Weight440.60 g/mol
Exact Mass440.28
IUPAC Name1-(3,5-dimethyladamantane-1-carbonyl)-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide
SMILESCc1ccc(CNC(=O)C2CCN(C(=O)C34CC5CC(C)(CC(C)(C5)C3)C4)CC2)cc1F
InChIInChI=1S/C27H37FN2O2/c1-18-4-5-19(10-22(18)28)14-29-23(31)21-6-8-30(9-7-21)24(32)27-13-20-11-25(2,16-27)15-26(3,12-20)17-27/h4-5,10,20-21H,6-9,11-17H2,1-3H3,(H,29,31)
InChIKeyIZKPJVULUQSUBT-UHFFFAOYSA-N
XLogP4.99
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.60
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-fluoro-4-methylphenyl)methyl]-1-(4-methoxypiperidine-4-carbonyl)piperidine-4-carboxamide;hydrochloride
CID 119720853
N-[(3-fluoro-4-methylphenyl)methyl]-1-[2-(methylamino)acetyl]piperidine-4-carboxamide
CID 119720842
cis-(1S,3R)-3-[4-[(3-fluoro-4-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122065329
N-[(3-fluoro-4-methylphenyl)methyl]-1-(piperidine-2-carbonyl)piperidine-4-carboxamide
CID 119287959
1-[(2R)-2-aminopropanoyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide
CID 119287979
(2R)-2-[4-[(3-fluoro-4-methylphenyl)methylcarbamoyl]piperidin-1-yl]propanoic acid
CID 124689641
N-[(3-fluoro-4-methylphenyl)methyl]-1-[5-(methoxymethyl)furan-2-carbonyl]piperidine-4-carboxamide
CID 78878259
N-[(3-fluoro-4-methylphenyl)methyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 17469505
N-[(3-fluoro-4-methylphenyl)methyl]-1-[2-(4-sulfamoylphenyl)acetyl]piperidine-4-carboxamide
CID 56553008
1-(2-aminopentanoyl)-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide;hydrochloride
CID 119287980
N-[(3-fluoro-4-methylphenyl)methyl]-1-(5-hydroxypentyl)piperidine-4-carboxamide
CID 110923817
N-[(3,4-difluorophenyl)methyl]piperidine-4-carboxamide
CID 54967962

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethyladamantane-1-carbonyl)-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide?
The IUPAC name of 1-(3,5-dimethyladamantane-1-carbonyl)-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide (CID 112827598) is 1-(3,5-dimethyladamantane-1-carbonyl)-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(3,5-dimethyladamantane-1-carbonyl)-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(3,5-dimethyladamantane-1-carbonyl)-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide is Cc1ccc(CNC(=O)C2CCN(C(=O)C34CC5CC(C)(CC(C)(C5)C3)C4)CC2)cc1F.
What is the InChIKey of 1-(3,5-dimethyladamantane-1-carbonyl)-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide?
The InChIKey is IZKPJVULUQSUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37FN2O2/c1-18-4-5-19(10-22(18)28)14-29-23(31)21-6-8-30(9-7-21)24(32)27-13-20-11-25(2,16-27)15-26(3,12-20)17-27/h4-5,10,20-21H,6-9,11-17H2,1-3H3,(H,29,31).
What are the key properties of 1-(3,5-dimethyladamantane-1-carbonyl)-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide?
1-(3,5-dimethyladamantane-1-carbonyl)-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide has a molecular weight of 440.60 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethyladamantane-1-carbonyl)-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 112827598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).