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Showing metabocard for MMV688846 (HMDB0341177)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2022-09-09 19:31:22 UTC
Update Date2022-09-22 18:35:04 UTC
HMDB IDHMDB0341177
Secondary Accession NumbersNone
Metabolite Identification
Common NameMMV688846
DescriptionMMV688846 belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom. Based on a literature review very few articles have been published on MMV688846.
Structure
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MOLSDFPDBSMILESInChI

MOL for HMDB0341177 (MMV688846)


  Mrv1652309092222092D          

 26 28  0  0  0  0            999 V2000
    3.9303   -1.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9303   -2.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6448   -2.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6448   -3.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9303   -3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158   -3.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158   -2.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014   -2.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014   -1.1969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869   -0.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869    0.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014    0.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9711    1.0850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158    0.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158   -0.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0317    1.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7495    1.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2798    2.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0923    2.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6226    2.9810    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3744    1.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8441    0.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9976    3.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7155    4.0428    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7729    3.5497    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2224    2.9854    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 16 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
Download

3D MOL for HMDB0341177 (MMV688846)

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3D SDF for HMDB0341177 (MMV688846)

  Mrv1652309092222092D          

 26 28  0  0  0  0            999 V2000
    3.9303   -1.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9303   -2.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6448   -2.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6448   -3.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9303   -3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158   -3.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158   -2.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014   -2.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014   -1.1969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869   -0.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869    0.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014    0.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9711    1.0850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158    0.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158   -0.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0317    1.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7495    1.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2798    2.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0923    2.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6226    2.9810    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3744    1.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8441    0.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9976    3.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7155    4.0428    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7729    3.5497    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2224    2.9854    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 16 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0341177

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC=CC=C1CN1CCC(O)(CC1)C1=CC(=C(Cl)C=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C20H21ClF3NO/c1-14-4-2-3-5-15(14)13-25-10-8-19(26,9-11-25)16-6-7-18(21)17(12-16)20(22,23)24/h2-7,12,26H,8-11,13H2,1H3

> <INCHI_KEY>
JKBICJASMKLUGF-UHFFFAOYSA-N

> <FORMULA>
C20H21ClF3NO

> <MOLECULAR_WEIGHT>
383.84

> <EXACT_MASS>
383.1263765

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
37.18420090122656

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(2-methylphenyl)methyl]piperidin-4-ol

> <JCHEM_LOGP>
4.876258554000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.904102887372428

> <JCHEM_PKA_STRONGEST_BASIC>
8.754179825699799

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
98.64690000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(2-methylphenyl)methyl]piperidin-4-ol

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for HMDB0341177 (MMV688846)
Download
PDB for HMDB0341177 (MMV688846)
HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       7.337  -2.234   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.337  -3.774   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.670  -4.544   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.670  -6.084   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.337  -6.854   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.003  -6.084   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.003  -4.544   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.669  -3.774   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       4.669  -2.234   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       3.336  -1.464   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.336   0.076   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.669   0.846   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.679   2.025   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.003   0.076   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.003  -1.464   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.659   2.025   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.132   3.473   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.122   4.652   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.639   4.385   0.000  0.00  0.00           C+0
HETATM   20 Cl   UNK     0       8.629   5.565   0.000  0.00  0.00          Cl+0
HETATM   21  C   UNK     0       8.166   2.938   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.176   1.758   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.596   6.099   0.000  0.00  0.00           C+0
HETATM   24  F   UNK     0       5.069   7.547   0.000  0.00  0.00           F+0
HETATM   25  F   UNK     0       7.043   6.626   0.000  0.00  0.00           F+0
HETATM   26  F   UNK     0       4.148   5.573   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   16                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14    9                                                       
CONECT   16   12   17   22                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   16                                                       
CONECT   23   18   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

Download
3D PDB for HMDB0341177 (MMV688846)
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SMILES for HMDB0341177 (MMV688846)
CC1=CC=CC=C1CN1CCC(O)(CC1)C1=CC(=C(Cl)C=C1)C(F)(F)F
Download
INCHI for HMDB0341177 (MMV688846)
InChI=1S/C20H21ClF3NO/c1-14-4-2-3-5-15(14)13-25-10-8-19(26,9-11-25)16-6-7-18(21)17(12-16)20(22,23)24/h2-7,12,26H,8-11,13H2,1H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC20H21ClF3NO
Average Molecular Weight383.84
Monoisotopic Molecular Weight383.1263765
IUPAC Name4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(2-methylphenyl)methyl]piperidin-4-ol
Traditional Name4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(2-methylphenyl)methyl]piperidin-4-ol
CAS Registry NumberNot Available
SMILES
CC1=CC=CC=C1CN1CCC(O)(CC1)C1=CC(=C(Cl)C=C1)C(F)(F)F
InChI Identifier
InChI=1S/C20H21ClF3NO/c1-14-4-2-3-5-15(14)13-25-10-8-19(26,9-11-25)16-6-7-18(21)17(12-16)20(22,23)24/h2-7,12,26H,8-11,13H2,1H3
InChI KeyJKBICJASMKLUGF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassPiperidines  
Sub ClassBenzylpiperidines  
Direct ParentN-benzylpiperidines  
Alternative Parents
Substituents
  • N-benzylpiperidine
    • 

  • Phenylpiperidine
    • 

  • Trifluoromethylbenzene
    • 

  • Benzylamine
    • 

  • Phenylmethylamine
    • 

  • Aralkylamine
    • 

  • Chlorobenzene
    • 

  • Toluene
    • 

  • Halobenzene
    • 

  • Aryl chloride
    • 

  • Aryl halide
    • 

  • Monocyclic benzene moiety
    • 

  • Benzenoid
    • 

  • Tertiary alcohol
    • 

  • Tertiary aliphatic amine
    • 

  • Tertiary amine
    • 

  • Azacycle
    • 

  • Organochloride
    • 

  • Organohalogen compound
    • 

  • Organooxygen compound
    • 

  • Alkyl fluoride
    • 

  • Alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Amine
    • 

  • Alkyl halide
    • 

  • Organofluoride
    • 

  • Organonitrogen compound
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP4.88ChemAxon
pKa (Strongest Acidic)13.9ChemAxon
pKa (Strongest Basic)8.75ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area23.47 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity98.65 m³·mol⁻¹ChemAxon
Polarizability37.18 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties
Predicted Kovats Retention Indices
Not Available
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
    • 

  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal  details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal  details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID28512369  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound70685046  
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Neto FC, Raftery D: Expanding Urinary Metabolite Annotation through Integrated Mass Spectral Similarity Networking. Anal Chem. 2021 Sep 7;93(35):12001-12010. doi: 10.1021/acs.analchem.1c02041. Epub 2021 Aug 26. [PubMed:34436864  ]