General Information of the Compound
| Compound ID |
CP0889328
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| Compound Name |
(2S,3S)-N-(2-Methoxy-5-(5-(trifluoromethyl)-1H-tetrazol-1-yl)benzyl)-2-phenylpiperidin-3-amine dihydrchloride
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| Synonyms |
(2S,3S)-N-[2-Methoxy-5-[5-(trifluoromethyl)-1-tetrazolyl]benzyl]-N-(2-phenylpiperidin-3-yl)amine dihydrochloride
GR-205171 (free base)
GR-205171A
VOFOPITANT HYDROCHLORIDE
Vofopitant hydrochloride < Prop INNM
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| Structure |
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| Formula |
C21H25Cl2F3N6O
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| Molecular Weight |
505.372
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| Canonical SMILES |
COc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1.Cl.Cl
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| InChI |
InChI=1S/C21H23F3N6O.2ClH/c1-31-18-10-9-16(30-20(21(22,23)24)27-28-29-30)12-15(18)13-26-17-8-5-11-25-19(17)14-6-3-2-4-7-14;;/h2-4,6-7,9-10,12,17,19,25-26H,5,8,11,13H2,1H3;2*1H/t17-,19-;;/m0../s1
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| InChIKey |
YVNRXILPJNISEM-FFUVTKDNSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Clinical Information about the Compound