1-[3-(2,3-dichlorophenyl)prop-2-enoyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide

C23H23Cl2FN2O2 — CID 55963687

IUPAC1-[3-(2,3-dichlorophenyl)prop-2-enoyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide
SMILESCc1ccc(CNC(=O)C2CCN(C(=O)C=Cc3cccc(Cl)c3Cl)CC2)cc1F
InChIInChI=1S/C23H23Cl2FN2O2/c1-15-5-6-16(13-20(15)26)14-27-23(30)18-9-11-28(12-10-18)21(29)8-7-17-3-2-4-19(24)22(17)25/h2-8,13,18H,9-12,14H2,1H3,(H,27,30)
InChIKeyWRJWRAGLHOROJL-UHFFFAOYSA-N
MW449.35 g/mol
LogP5.01
Rot. Bonds5

About 1-[3-(2,3-dichlorophenyl)prop-2-enoyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide

1-[3-(2,3-dichlorophenyl)prop-2-enoyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide (PubChem CID 55963687) has the molecular formula C23H23Cl2FN2O2 and a molecular weight of 449.35 g/mol. Its IUPAC name is 1-[3-(2,3-dichlorophenyl)prop-2-enoyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-(2,3-dichlorophenyl)prop-2-enoyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide
PubChem CID55963687
Molecular FormulaC23H23Cl2FN2O2
Molecular Weight449.35 g/mol
Exact Mass448.11
IUPAC Name1-[3-(2,3-dichlorophenyl)prop-2-enoyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide
SMILESCc1ccc(CNC(=O)C2CCN(C(=O)C=Cc3cccc(Cl)c3Cl)CC2)cc1F
InChIInChI=1S/C23H23Cl2FN2O2/c1-15-5-6-16(13-20(15)26)14-27-23(30)18-9-11-28(12-10-18)21(29)8-7-17-3-2-4-19(24)22(17)25/h2-8,13,18H,9-12,14H2,1H3,(H,27,30)
InChIKeyWRJWRAGLHOROJL-UHFFFAOYSA-N
XLogP5.01
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.35
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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-[(2R)-2-aminopropanoyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide
CID 119287979
N-[(3-fluoro-4-methylphenyl)methyl]-1-(piperidine-2-carbonyl)piperidine-4-carboxamide
CID 119287959
cis-(1S,3R)-3-[4-[(3-fluoro-4-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122065329
1-[2-(2,6-dichlorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide
CID 166345544
(2R)-2-[4-[(3-fluoro-4-methylphenyl)methylcarbamoyl]piperidin-1-yl]propanoic acid
CID 124689641
1-(3-amino-3-phenylpropanoyl)-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide
CID 119949794
N-[(3-fluoro-4-methylphenyl)methyl]-1-(2-methylsulfonylbenzoyl)piperidine-4-carboxamide
CID 55964211
1-[(3S)-3,4-dihydro-2H-chromene-3-carbonyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide
CID 51950421
N-benzyl-1-[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]piperidine-4-carboxamide
CID 41415384
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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,3-dichlorophenyl)prop-2-enoyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[3-(2,3-dichlorophenyl)prop-2-enoyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide (CID 55963687) is 1-[3-(2,3-dichlorophenyl)prop-2-enoyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[3-(2,3-dichlorophenyl)prop-2-enoyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[3-(2,3-dichlorophenyl)prop-2-enoyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide is Cc1ccc(CNC(=O)C2CCN(C(=O)C=Cc3cccc(Cl)c3Cl)CC2)cc1F.
What is the InChIKey of 1-[3-(2,3-dichlorophenyl)prop-2-enoyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide?
The InChIKey is WRJWRAGLHOROJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2FN2O2/c1-15-5-6-16(13-20(15)26)14-27-23(30)18-9-11-28(12-10-18)21(29)8-7-17-3-2-4-19(24)22(17)25/h2-8,13,18H,9-12,14H2,1H3,(H,27,30).
What are the key properties of 1-[3-(2,3-dichlorophenyl)prop-2-enoyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide?
1-[3-(2,3-dichlorophenyl)prop-2-enoyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide has a molecular weight of 449.35 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,3-dichlorophenyl)prop-2-enoyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 55963687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).