1-[3-(2-aminophenyl)propanoyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide;hydrochloride

C23H29ClFN3O2 — CID 120608968

IUPAC1-[3-(2-aminophenyl)propanoyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide;hydrochloride
SMILESCc1ccc(CNC(=O)C2CCN(C(=O)CCc3ccccc3N)CC2)cc1F.Cl
InChIInChI=1S/C23H28FN3O2.ClH/c1-16-6-7-17(14-20(16)24)15-26-23(29)19-10-12-27(13-11-19)22(28)9-8-18-4-2-3-5-21(18)25;/h2-7,14,19H,8-13,15,25H2,1H3,(H,26,29);1H
InChIKeyPYVONZZDEDRTRN-UHFFFAOYSA-N
MW433.96 g/mol
LogP3.63
Rot. Bonds6

About 1-[3-(2-aminophenyl)propanoyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide;hydrochloride

1-[3-(2-aminophenyl)propanoyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide;hydrochloride (PubChem CID 120608968) has the molecular formula C23H29ClFN3O2 and a molecular weight of 433.96 g/mol. Its IUPAC name is 1-[3-(2-aminophenyl)propanoyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-[3-(2-aminophenyl)propanoyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide;hydrochloride
PubChem CID120608968
Molecular FormulaC23H29ClFN3O2
Molecular Weight433.96 g/mol
Exact Mass433.19
IUPAC Name1-[3-(2-aminophenyl)propanoyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide;hydrochloride
SMILESCc1ccc(CNC(=O)C2CCN(C(=O)CCc3ccccc3N)CC2)cc1F.Cl
InChIInChI=1S/C23H28FN3O2.ClH/c1-16-6-7-17(14-20(16)24)15-26-23(29)19-10-12-27(13-11-19)22(28)9-8-18-4-2-3-5-21(18)25;/h2-7,14,19H,8-13,15,25H2,1H3,(H,26,29);1H
InChIKeyPYVONZZDEDRTRN-UHFFFAOYSA-N
XLogP3.63
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.96
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[(3-fluoro-4-methylphenyl)methyl]-1-[2-(methylamino)acetyl]piperidine-4-carboxamide
CID 119720842
1-(3-amino-3-phenylpropanoyl)-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide
CID 119949794
N-[(3-fluoro-4-methylphenyl)methyl]-1-[2-(4-sulfamoylphenyl)acetyl]piperidine-4-carboxamide
CID 56553008
1-[(2R)-2-aminopropanoyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide
CID 119287979
1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide
CID 55963310
1-(2-aminopentanoyl)-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide;hydrochloride
CID 119287980
cis-(1S,3R)-3-[4-[(3-fluoro-4-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122065329
N-benzyl-1-[3-(2-hydroxyphenyl)propanoyl]piperidine-4-carboxamide
CID 31588009
1-(3-aminopropanoyl)-N-benzylpiperidine-4-carboxamide;hydrochloride
CID 119273066
N-[(3-fluoro-4-methylphenyl)methyl]-1-(2-methylsulfonylbenzoyl)piperidine-4-carboxamide
CID 55964211
N-benzyl-1-[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]piperidine-4-carboxamide
CID 41415384
N-[(3-fluoro-4-methylphenyl)methyl]-1-(piperidine-2-carbonyl)piperidine-4-carboxamide
CID 119287959

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-aminophenyl)propanoyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide;hydrochloride?
The IUPAC name of 1-[3-(2-aminophenyl)propanoyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide;hydrochloride (CID 120608968) is 1-[3-(2-aminophenyl)propanoyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide;hydrochloride.
What is the SMILES notation for 1-[3-(2-aminophenyl)propanoyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide;hydrochloride?
The canonical SMILES for 1-[3-(2-aminophenyl)propanoyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide;hydrochloride is Cc1ccc(CNC(=O)C2CCN(C(=O)CCc3ccccc3N)CC2)cc1F.Cl.
What is the InChIKey of 1-[3-(2-aminophenyl)propanoyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide;hydrochloride?
The InChIKey is PYVONZZDEDRTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O2.ClH/c1-16-6-7-17(14-20(16)24)15-26-23(29)19-10-12-27(13-11-19)22(28)9-8-18-4-2-3-5-21(18)25;/h2-7,14,19H,8-13,15,25H2,1H3,(H,26,29);1H.
What are the key properties of 1-[3-(2-aminophenyl)propanoyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide;hydrochloride?
1-[3-(2-aminophenyl)propanoyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide;hydrochloride has a molecular weight of 433.96 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-aminophenyl)propanoyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 120608968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).