Basic information
- CAS
168266-90-8- Standard SMILES
COc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1- InChIKey
XILNRORTJVDYRH-HKUYNNGSSA-N- Molecular formula
- C21H23F3N6O
- Average molar mass
- 432.4 g/mol
- Monoisotopic mass
- 432.18854386
Overview
Vofopitant has been used in trials studying the treatment of PTSD, Primary Insomnia, and Sleep Initiation and Maintenance Disorders.
Names & identifiers
- Preferred name
- Vofopitant
- IUPAC
- (2S,3S)-N-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine
- English name
- GR 205171
- Molecular formula
- C21H23F3N6O
- Molecular weight
- 432.44
Names & synonyms
Vofopitant168266-90-8GR205171GR-205171K08BK043YS(2S,3S)-N-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amineDTXSID10870099GR 205171N-((2-Methoxy-5-(5-(trifluoromethyl)-1H-tetrazol-1-yl)phenyl)methyl)-2-phenyl-3-piperidinamine(2S,3S)-3-((2-Methoxy-5-(5-(trifluoromethyl)-1H-tetrazol-1-yl)benzyl)amino)-2-phenylpiperidinevofopitantum(2S,3S)-N-((2-methoxy-5-(5-(trifluoromethyl)tetrazol-1-yl)phenyl)methyl)-2-phenylpiperidin-3-amine
Show more names
Vofopitant (GR 205171)N-[[2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-2-phenylpiperidin-3-amine3-Piperidinamine, N-[[2-methoxy-5-[5-(trifluormethyl)-1H-tetrazol-1-yl]phenyl]methyl]-2-phenyl, (2S,3S)3-Piperidinamine, N-[[2-methoxy-5-[5-(trifluormethyl)-1H-tetrazol-1-yl]phenyl]methyl]-2-phenyl, (2S-cis-)3-Piperidinamine, N-[[2-methoxy-5-[5-(trifluoromethyl)-1H-tetrazol-1-yl]phenyl]methyl]-2-phenyl-, (2S,3S)-
RefChem:194607DTXCID401511189(2S,3S)-N-((2-methoxy-5-(5-(trifluoromethyl)-1H-1,2,3,4-tetrazol-1-yl)phenyl)methyl)-2-phenylpiperidin-3-amineVofopitant [INN](2S,3S)-N-(2-methoxy-5-(5-(trifluoromethyl)-1H-tetrazol-1-yl)benzyl)-2-phenylpiperidin-3-amineUNII-K08BK043YSXILNRORTJVDYRH-HKUYNNGSSA-NVOFOPITANT [WHO-DD]
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 76.9 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 6
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 562
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Physicochemical properties
- Boiling point
- 542.5 · 542.5±60.0 °C(Predicted)
- Density
- 1.39 · 1.39±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · Store at -20°C
- solubility
- Soluble in DMSO
- pka
- 9.13 · 9.13±0.10(Predicted)
- form
- Solid
- color
- Light yellow to yellow
- CAS DataBase Reference
- 168266 · 168266-90-8
- FDA UNII
- 8 BK043YS · K08BK043YS
Chemistry & industry
Pharmacology
MeSH Pharmacological Classification
Drugs used to prevent NAUSEA or VOMITING.
Compounds that inhibit or block the activity of NEUROKININ-1 RECEPTORS.
Applications
Usesrac-Vofopitant-d3 (rac-GR 205171-d3) is the deuterium labeled Vofopitant (HY-12142)[1]. Vofopitant is potent tachykinin NK1 receptor antagonist, with pKis of 10.6, 9.5, and 9.8 for human, rat and ferret NK1 receptor, respectively[2].
Suppliers14 total
北京华美互利生物化工010-56205725 · [email protected]
成都超九八生物科技有限公司13348960310 13348960310 · [email protected]
天津普西唐生物医药科技有限公司010-60605840 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
爱必信（上海）生物科技有限公司13761418683 · [email protected]
范德(北京)生物科技有限责任公司15911056312 · [email protected]
济南睿思医药技术有限公司0531-0531-69900633 19963472814 · [email protected]
TargetMol中国（陶术生物）4008200310 15002144251 · [email protected]
上海莫奇生物科技有限公司13341702378 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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