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148687-76-7 molecular structure
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(2R,3R)-3-{[3,5-bis(trifluoromethyl)phenyl]methoxy}-2-phenylpiperidine hydrochloride

ChemBase ID: 131379
Molecular Formular: C20H20ClF6NO
Molecular Mass: 439.8223192
Monoisotopic Mass: 439.11376127
SMILES and InChIs

SMILES:
c1ccc(cc1)[C@@H]1[C@@H](CCCN1)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F.Cl
Canonical SMILES:
FC(c1cc(CO[C@@H]2CCCN[C@@H]2c2ccccc2)cc(c1)C(F)(F)F)(F)F.Cl
InChI:
InChI=1S/C20H19F6NO.ClH/c21-19(22,23)15-9-13(10-16(11-15)20(24,25)26)12-28-17-7-4-8-27-18(17)14-5-2-1-3-6-14;/h1-3,5-6,9-11,17-18,27H,4,7-8,12H2;1H/t17-,18-;/m1./s1
InChIKey:
DYEUTIUITGHIEO-JAXOOIEVSA-N

Cite this record

CBID:131379 http://www.chembase.cn/molecule-131379.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3R)-3-{[3,5-bis(trifluoromethyl)phenyl]methoxy}-2-phenylpiperidine hydrochloride
IUPAC Traditional name
(2R,3R)-3-{[3,5-bis(trifluoromethyl)phenyl]methoxy}-2-phenylpiperidine hydrochloride
Synonyms
(2S,3S)-3-[(3,5-bis(Trifluoromethyl)phenyl)methoxy]-2-phenylpiperidine hydrochloride
L-733,060 hydrochloride
(2R,3R)-3-[(3,5-bis(Trifluoromethyl)phenyl)methoxy]-2-phenylpiperidine hydrochloride
L-733,061 hydrochloride
CAS Number
148687-76-7
MDL Number
MFCD06798982
PubChem SID
162225657
24278530
24896280
PubChem CID
11568371

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11568371 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4140062  LogD (pH = 7.4) 3.8186169 
Log P 5.490121  Molar Refractivity 93.7909 cm3
Polarizability 34.66278 Å3 Polar Surface Area 21.26 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
DMSO: >10 mg/mL expand Show data source
H2O: insoluble expand Show data source
Apperance
white solid expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Gene Information
human ... TACR1(6869) expand Show data source
Purity
≥98% (HPLC) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - L137 external link
Legal Information
Manufactured and sold under license from Merck, Sharp and Dohme Ltd.
Biochem/physiol Actions
Non-peptide NK1 tachykinin receptor antagonist; selective for guinea pig/human versus rat/mouse. Micromolar concentrations of L-733,060 inhibit the growth of human gastric and colon adenocarcinomas.in a dose-dependent manner, eventually leading to apoptosis in both cell lines.1
Sigma Aldrich - L138 external link
Biochem/physiol Actions
Weak NK-1 tachykinin receptor antagonist; less active enantiomer of L-733,060 hydrochloride.
Legal Information
Manufactured and sold under license from Merck, Sharp and Dohme Ltd.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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