3-[2-chloro-3-[(dimethylamino)methyl]-2-(4-fluorophenyl)-4-hydroxy-1-propylpiperidin-4-yl]benzamide

C24H31ClFN3O2 — CID 135240753

IUPAC3-[2-chloro-3-[(dimethylamino)methyl]-2-(4-fluorophenyl)-4-hydroxy-1-propylpiperidin-4-yl]benzamide
SMILESCCCN1CCC(O)(c2cccc(C(N)=O)c2)C(CN(C)C)C1(Cl)c1ccc(F)cc1
InChIInChI=1S/C24H31ClFN3O2/c1-4-13-29-14-12-23(31,19-7-5-6-17(15-19)22(27)30)21(16-28(2)3)24(29,25)18-8-10-20(26)11-9-18/h5-11,15,21,31H,4,12-14,16H2,1-3H3,(H2,27,30)
InChIKeyLSWLUFJVMDHOPI-UHFFFAOYSA-N
MW447.98 g/mol
LogP3.50
Rot. Bonds7

About 3-[2-chloro-3-[(dimethylamino)methyl]-2-(4-fluorophenyl)-4-hydroxy-1-propylpiperidin-4-yl]benzamide

3-[2-chloro-3-[(dimethylamino)methyl]-2-(4-fluorophenyl)-4-hydroxy-1-propylpiperidin-4-yl]benzamide (PubChem CID 135240753) has the molecular formula C24H31ClFN3O2 and a molecular weight of 447.98 g/mol. Its IUPAC name is 3-[2-chloro-3-[(dimethylamino)methyl]-2-(4-fluorophenyl)-4-hydroxy-1-propylpiperidin-4-yl]benzamide.

Molecular Properties

Compound Name3-[2-chloro-3-[(dimethylamino)methyl]-2-(4-fluorophenyl)-4-hydroxy-1-propylpiperidin-4-yl]benzamide
PubChem CID135240753
Molecular FormulaC24H31ClFN3O2
Molecular Weight447.98 g/mol
Exact Mass447.21
IUPAC Name3-[2-chloro-3-[(dimethylamino)methyl]-2-(4-fluorophenyl)-4-hydroxy-1-propylpiperidin-4-yl]benzamide
SMILESCCCN1CCC(O)(c2cccc(C(N)=O)c2)C(CN(C)C)C1(Cl)c1ccc(F)cc1
InChIInChI=1S/C24H31ClFN3O2/c1-4-13-29-14-12-23(31,19-7-5-6-17(15-19)22(27)30)21(16-28(2)3)24(29,25)18-8-10-20(26)11-9-18/h5-11,15,21,31H,4,12-14,16H2,1-3H3,(H2,27,30)
InChIKeyLSWLUFJVMDHOPI-UHFFFAOYSA-N
XLogP3.50
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.98
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

3-[(3R,4R)-1-[3-(2-chloro-4-fluorophenyl)propyl]-3-[(dimethylamino)methyl]-4-hydroxypiperidin-4-yl]benzamide;hydrochloride
CID 135240740
3-[(4R)-3-[(dimethylamino)methyl]-1-[3-(5-fluoro-3-pyridinyl)propyl]-4-hydroxypiperidin-4-yl]benzamide
CID 142404035
3-[3-[(dimethylamino)methyl]-4-hydroxy-1-(2-thiophen-3-ylethyl)piperidin-4-yl]benzamide;hydrochloride
CID 135240428
3-[4-[4-(dimethylcarbamoyl)phenyl]-1-methylpiperidin-4-yl]benzamide;ethane
CID 91014030
3-[(1S,2S,3S)-1-hydroxy-2,3-bis(hydroxymethyl)cyclobutyl]benzamide
CID 10800732
3-[(1S,2S)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]-N,N-diethylbenzamide
CID 24866825
3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]-N-methylbenzamide
CID 11572860
3-[(3R,4R)-1-(3-hydroxydecyl)-3,4-dimethylpiperidin-4-yl]benzamide
CID 142836852
3-(1-hydroxycyclohexyl)benzamide
CID 175712607
N-cyclopropyl-3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]benzamide
CID 24867158
(3S,4R)-3-[(dimethylamino)methyl]-4-hydroxy-4-(3-methoxyphenyl)piperidine-1-carboxylic acid
CID 175115772
3-[1-[3-(1-hydroxycyclohexyl)propyl]-3,4-dimethylpiperidin-4-yl]benzamide
CID 11199610

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-3-[(dimethylamino)methyl]-2-(4-fluorophenyl)-4-hydroxy-1-propylpiperidin-4-yl]benzamide?
The IUPAC name of 3-[2-chloro-3-[(dimethylamino)methyl]-2-(4-fluorophenyl)-4-hydroxy-1-propylpiperidin-4-yl]benzamide (CID 135240753) is 3-[2-chloro-3-[(dimethylamino)methyl]-2-(4-fluorophenyl)-4-hydroxy-1-propylpiperidin-4-yl]benzamide.
What is the SMILES notation for 3-[2-chloro-3-[(dimethylamino)methyl]-2-(4-fluorophenyl)-4-hydroxy-1-propylpiperidin-4-yl]benzamide?
The canonical SMILES for 3-[2-chloro-3-[(dimethylamino)methyl]-2-(4-fluorophenyl)-4-hydroxy-1-propylpiperidin-4-yl]benzamide is CCCN1CCC(O)(c2cccc(C(N)=O)c2)C(CN(C)C)C1(Cl)c1ccc(F)cc1.
What is the InChIKey of 3-[2-chloro-3-[(dimethylamino)methyl]-2-(4-fluorophenyl)-4-hydroxy-1-propylpiperidin-4-yl]benzamide?
The InChIKey is LSWLUFJVMDHOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClFN3O2/c1-4-13-29-14-12-23(31,19-7-5-6-17(15-19)22(27)30)21(16-28(2)3)24(29,25)18-8-10-20(26)11-9-18/h5-11,15,21,31H,4,12-14,16H2,1-3H3,(H2,27,30).
What are the key properties of 3-[2-chloro-3-[(dimethylamino)methyl]-2-(4-fluorophenyl)-4-hydroxy-1-propylpiperidin-4-yl]benzamide?
3-[2-chloro-3-[(dimethylamino)methyl]-2-(4-fluorophenyl)-4-hydroxy-1-propylpiperidin-4-yl]benzamide has a molecular weight of 447.98 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-3-[(dimethylamino)methyl]-2-(4-fluorophenyl)-4-hydroxy-1-propylpiperidin-4-yl]benzamide is sourced from PubChem (CID 135240753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).